----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:26:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.133642220000000 4.133642220000000 8.324949100000000 b 4.133642220000000 -4.133642220000000 8.324949100000000 c 4.133642220000000 4.133642220000000 -8.324949100000000 Atomic positions (fractional): *1 Ba 0.35204177021187 0.35204177021187 0.46756231278518 137.327 2 Ba 0.35204177021187 0.88447945742669 0.00000000000000 137.327 3 Ba 0.64795822978813 0.11552054257331 0.00000000000000 137.327 4 Ba 0.64795822978813 0.64795822978813 0.53243768721482 137.327 5 Ba 0.88447945742669 0.88447945742669 0.53243768721482 137.327 6 Ba 0.11552054257331 0.64795822978813 0.00000000000000 137.327 7 Ba 0.11552054257331 0.11552054257331 0.46756231278518 137.327 8 Ba 0.88447945742669 0.35204177021187 0.00000000000000 137.327 *9 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 10 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 *11 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 *12 Sb 0.25687713784052 0.25687713784052 0.00000000000000 121.760 13 Sb 0.74312286215948 0.74312286215948 0.00000000000000 121.760 *14 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 15 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 *16 O 0.75195571095172 0.50000000000000 0.25195571095172 15.999 *17 O 0.00000000000000 0.73178849196082 0.73178849196082 15.999 18 O 0.50000000000000 0.75195571095172 0.25195571095172 15.999 19 O 0.50000000000000 0.24804428904828 0.74804428904828 15.999 *20 O 0.37583831586305 0.87583831586305 0.50000000000000 15.999 21 O 0.73178849196082 0.00000000000000 0.73178849196082 15.999 22 O 0.00000000000000 0.26821150803918 0.26821150803918 15.999 *23 O 0.25593812822933 0.50268720279749 0.24674907456816 15.999 24 O 0.24804428904828 0.50000000000000 0.74804428904828 15.999 *25 O 0.14087660066841 0.14087660066841 0.00000000000000 15.999 26 O 0.26821150803918 0.00000000000000 0.26821150803918 15.999 27 O 0.99081094633882 0.74406187177067 0.24674907456816 15.999 28 O 0.49731279720251 0.74406187177067 0.75325092543185 15.999 *29 O 0.62473935189727 0.62473935189727 0.00000000000000 15.999 30 O 0.00918905366118 0.25593812822933 0.75325092543185 15.999 31 O 0.85912339933159 0.85912339933159 0.00000000000000 15.999 32 O 0.74406187177067 0.99081094633882 0.24674907456816 15.999 33 O 0.50268720279749 0.25593812822933 0.24674907456816 15.999 34 O 0.37526064810273 0.37526064810273 0.00000000000000 15.999 35 O 0.25593812822933 0.00918905366118 0.75325092543185 15.999 36 O 0.74406187177067 0.49731279720251 0.75325092543185 15.999 37 O 0.12416168413695 0.62416168413695 0.50000000000000 15.999 38 O 0.62416168413695 0.12416168413695 0.50000000000000 15.999 39 O 0.87583831586305 0.37583831586305 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.267284440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.267284440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.649898199999999 Atomic positions (fractional): *1 Ba 0.23378115639259 0.23378115639259 0.11826061381928 137.327 > 1 2 Ba 0.76621884360741 0.23378115639259 0.11826061381928 137.327 > 2 3 Ba 0.73378115639259 0.26621884360741 0.38173938618072 137.327 > 3 4 Ba 0.26621884360741 0.26621884360741 0.38173938618072 137.327 > 4 5 Ba 0.76621884360741 0.76621884360741 0.11826061381928 137.327 > 5 6 Ba 0.26621884360741 0.73378115639259 0.38173938618072 137.327 > 6 7 Ba 0.73378115639259 0.73378115639259 0.38173938618072 137.327 > 7 8 Ba 0.23378115639259 0.76621884360741 0.11826061381928 137.327 > 8 9 Ba 0.73378115639259 0.73378115639259 0.61826061381928 137.327 > 1 10 Ba 0.26621884360741 0.73378115639259 0.61826061381928 137.327 > 2 11 Ba 0.23378115639259 0.76621884360741 0.88173938618072 137.327 > 3 12 Ba 0.76621884360741 0.76621884360741 0.88173938618072 137.327 > 4 13 Ba 0.26621884360741 0.26621884360741 0.61826061381928 137.327 > 5 14 Ba 0.76621884360741 0.23378115639259 0.88173938618072 137.327 > 6 15 Ba 0.23378115639259 0.23378115639259 0.88173938618072 137.327 > 7 16 Ba 0.73378115639259 0.26621884360741 0.61826061381928 137.327 > 8 *17 Zr 0.50000000000000 0.00000000000000 0.25000000000000 91.224 > 9 18 Zr 0.00000000000000 0.50000000000000 0.25000000000000 91.224 > 10 *19 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 11 20 Zr 0.00000000000000 0.50000000000000 0.75000000000000 91.224 > 9 21 Zr 0.50000000000000 0.00000000000000 0.75000000000000 91.224 > 10 22 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 11 *23 Sb 0.00000000000000 0.00000000000000 0.25687713784052 121.760 > 12 24 Sb 0.50000000000000 0.50000000000000 0.24312286215948 121.760 > 13 *25 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 14 26 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 15 27 Sb 0.50000000000000 0.50000000000000 0.75687713784052 121.760 > 12 28 Sb 0.00000000000000 0.00000000000000 0.74312286215948 121.760 > 13 29 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 14 30 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 15 *31 O 0.50000000000000 0.75195571095172 0.00000000000000 15.999 > 16 *32 O 0.73178849196082 0.00000000000000 0.00000000000000 15.999 > 17 33 O 0.75195571095172 0.50000000000000 0.00000000000000 15.999 > 18 34 O 0.24804428904828 0.50000000000000 0.00000000000000 15.999 > 19 *35 O 0.50000000000000 0.00000000000000 0.37583831586305 15.999 > 20 36 O 0.00000000000000 0.73178849196082 0.00000000000000 15.999 > 21 37 O 0.26821150803918 0.00000000000000 0.00000000000000 15.999 > 22 *38 O 0.24674907456816 0.00000000000000 0.25593812822933 15.999 > 23 39 O 0.50000000000000 0.24804428904828 0.00000000000000 15.999 > 24 *40 O 0.00000000000000 0.00000000000000 0.14087660066841 15.999 > 25 41 O 0.00000000000000 0.26821150803918 0.00000000000000 15.999 > 26 42 O 0.50000000000000 0.74674907456815 0.24406187177067 15.999 > 27 43 O 0.50000000000000 0.25325092543185 0.24406187177067 15.999 > 28 *44 O 0.50000000000000 0.50000000000000 0.12473935189727 15.999 > 29 45 O 0.00000000000000 0.75325092543185 0.25593812822933 15.999 > 30 46 O 0.50000000000000 0.50000000000000 0.35912339933159 15.999 > 31 47 O 0.74674907456815 0.50000000000000 0.24406187177067 15.999 > 32 48 O 0.00000000000000 0.24674907456816 0.25593812822933 15.999 > 33 49 O 0.00000000000000 0.00000000000000 0.37526064810273 15.999 > 34 50 O 0.75325092543185 0.00000000000000 0.25593812822933 15.999 > 35 51 O 0.25325092543185 0.50000000000000 0.24406187177067 15.999 > 36 52 O 0.50000000000000 0.00000000000000 0.12416168413695 15.999 > 37 53 O 0.00000000000000 0.50000000000000 0.12416168413695 15.999 > 38 54 O 0.00000000000000 0.50000000000000 0.37583831586305 15.999 > 39 55 O 0.00000000000000 0.25195571095172 0.50000000000000 15.999 > 16 56 O 0.23178849196082 0.50000000000000 0.50000000000000 15.999 > 17 57 O 0.25195571095172 0.00000000000000 0.50000000000000 15.999 > 18 58 O 0.74804428904828 0.00000000000000 0.50000000000000 15.999 > 19 59 O 0.00000000000000 0.50000000000000 0.87583831586305 15.999 > 20 60 O 0.50000000000000 0.23178849196082 0.50000000000000 15.999 > 21 61 O 0.76821150803918 0.50000000000000 0.50000000000000 15.999 > 22 62 O 0.74674907456815 0.50000000000000 0.75593812822933 15.999 > 23 63 O 0.00000000000000 0.74804428904828 0.50000000000000 15.999 > 24 64 O 0.50000000000000 0.50000000000000 0.64087660066841 15.999 > 25 65 O 0.50000000000000 0.76821150803918 0.50000000000000 15.999 > 26 66 O 0.00000000000000 0.24674907456816 0.74406187177067 15.999 > 27 67 O 0.00000000000000 0.75325092543185 0.74406187177067 15.999 > 28 68 O 0.00000000000000 0.00000000000000 0.62473935189727 15.999 > 29 69 O 0.50000000000000 0.25325092543185 0.75593812822933 15.999 > 30 70 O 0.00000000000000 0.00000000000000 0.85912339933159 15.999 > 31 71 O 0.24674907456816 0.00000000000000 0.74406187177067 15.999 > 32 72 O 0.50000000000000 0.74674907456815 0.75593812822933 15.999 > 33 73 O 0.50000000000000 0.50000000000000 0.87526064810273 15.999 > 34 74 O 0.25325092543185 0.50000000000000 0.75593812822933 15.999 > 35 75 O 0.75325092543185 0.00000000000000 0.74406187177067 15.999 > 36 76 O 0.00000000000000 0.50000000000000 0.62416168413695 15.999 > 37 77 O 0.50000000000000 0.00000000000000 0.62416168413695 15.999 > 38 78 O 0.50000000000000 0.00000000000000 0.87583831586305 15.999 > 39 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.267284440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.267284440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.649898199999999 Atomic positions (fractional): *1 Ba 0.23378115639259 0.23378115639259 0.11826061381928 137.327 > 1 2 Ba 0.76621884360741 0.23378115639259 0.11826061381928 137.327 > 2 3 Ba 0.73378115639259 0.26621884360741 0.38173938618072 137.327 > 3 4 Ba 0.26621884360741 0.26621884360741 0.38173938618072 137.327 > 4 5 Ba 0.76621884360741 0.76621884360741 0.11826061381928 137.327 > 5 6 Ba 0.26621884360741 0.73378115639259 0.38173938618072 137.327 > 6 7 Ba 0.73378115639259 0.73378115639259 0.38173938618072 137.327 > 7 8 Ba 0.23378115639259 0.76621884360741 0.11826061381928 137.327 > 8 9 Ba 0.73378115639259 0.73378115639259 0.61826061381928 137.327 > 1 10 Ba 0.26621884360741 0.73378115639259 0.61826061381928 137.327 > 2 11 Ba 0.23378115639259 0.76621884360741 0.88173938618072 137.327 > 3 12 Ba 0.76621884360741 0.76621884360741 0.88173938618072 137.327 > 4 13 Ba 0.26621884360741 0.26621884360741 0.61826061381928 137.327 > 5 14 Ba 0.76621884360741 0.23378115639259 0.88173938618072 137.327 > 6 15 Ba 0.23378115639259 0.23378115639259 0.88173938618072 137.327 > 7 16 Ba 0.73378115639259 0.26621884360741 0.61826061381928 137.327 > 8 *17 Zr 0.50000000000000 0.00000000000000 0.25000000000000 91.224 > 9 18 Zr 0.00000000000000 0.50000000000000 0.25000000000000 91.224 > 10 *19 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 11 20 Zr 0.00000000000000 0.50000000000000 0.75000000000000 91.224 > 9 21 Zr 0.50000000000000 0.00000000000000 0.75000000000000 91.224 > 10 22 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 11 *23 Sb 0.00000000000000 0.00000000000000 0.25687713784052 121.760 > 12 24 Sb 0.50000000000000 0.50000000000000 0.24312286215948 121.760 > 13 *25 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 14 26 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 15 27 Sb 0.50000000000000 0.50000000000000 0.75687713784052 121.760 > 12 28 Sb 0.00000000000000 0.00000000000000 0.74312286215948 121.760 > 13 29 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 14 30 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 15 *31 O 0.50000000000000 0.75195571095172 0.00000000000000 15.999 > 16 *32 O 0.73178849196082 0.00000000000000 0.00000000000000 15.999 > 17 33 O 0.75195571095172 0.50000000000000 0.00000000000000 15.999 > 18 34 O 0.24804428904828 0.50000000000000 0.00000000000000 15.999 > 19 *35 O 0.50000000000000 0.00000000000000 0.37583831586305 15.999 > 20 36 O 0.00000000000000 0.73178849196082 0.00000000000000 15.999 > 21 37 O 0.26821150803918 0.00000000000000 0.00000000000000 15.999 > 22 *38 O 0.24674907456816 0.00000000000000 0.25593812822933 15.999 > 23 39 O 0.50000000000000 0.24804428904828 0.00000000000000 15.999 > 24 *40 O 0.00000000000000 0.00000000000000 0.14087660066841 15.999 > 25 41 O 0.00000000000000 0.26821150803918 0.00000000000000 15.999 > 26 42 O 0.50000000000000 0.74674907456815 0.24406187177067 15.999 > 27 43 O 0.50000000000000 0.25325092543185 0.24406187177067 15.999 > 28 *44 O 0.50000000000000 0.50000000000000 0.12473935189727 15.999 > 29 45 O 0.00000000000000 0.75325092543185 0.25593812822933 15.999 > 30 46 O 0.50000000000000 0.50000000000000 0.35912339933159 15.999 > 31 47 O 0.74674907456815 0.50000000000000 0.24406187177067 15.999 > 32 48 O 0.00000000000000 0.24674907456816 0.25593812822933 15.999 > 33 49 O 0.00000000000000 0.00000000000000 0.37526064810273 15.999 > 34 50 O 0.75325092543185 0.00000000000000 0.25593812822933 15.999 > 35 51 O 0.25325092543185 0.50000000000000 0.24406187177067 15.999 > 36 52 O 0.50000000000000 0.00000000000000 0.12416168413695 15.999 > 37 53 O 0.00000000000000 0.50000000000000 0.12416168413695 15.999 > 38 54 O 0.00000000000000 0.50000000000000 0.37583831586305 15.999 > 39 55 O 0.00000000000000 0.25195571095172 0.50000000000000 15.999 > 16 56 O 0.23178849196082 0.50000000000000 0.50000000000000 15.999 > 17 57 O 0.25195571095172 0.00000000000000 0.50000000000000 15.999 > 18 58 O 0.74804428904828 0.00000000000000 0.50000000000000 15.999 > 19 59 O 0.00000000000000 0.50000000000000 0.87583831586305 15.999 > 20 60 O 0.50000000000000 0.23178849196082 0.50000000000000 15.999 > 21 61 O 0.76821150803918 0.50000000000000 0.50000000000000 15.999 > 22 62 O 0.74674907456815 0.50000000000000 0.75593812822933 15.999 > 23 63 O 0.00000000000000 0.74804428904828 0.50000000000000 15.999 > 24 64 O 0.50000000000000 0.50000000000000 0.64087660066841 15.999 > 25 65 O 0.50000000000000 0.76821150803918 0.50000000000000 15.999 > 26 66 O 0.00000000000000 0.24674907456816 0.74406187177067 15.999 > 27 67 O 0.00000000000000 0.75325092543185 0.74406187177067 15.999 > 28 68 O 0.00000000000000 0.00000000000000 0.62473935189727 15.999 > 29 69 O 0.50000000000000 0.25325092543185 0.75593812822933 15.999 > 30 70 O 0.00000000000000 0.00000000000000 0.85912339933159 15.999 > 31 71 O 0.24674907456816 0.00000000000000 0.74406187177067 15.999 > 32 72 O 0.50000000000000 0.74674907456815 0.75593812822933 15.999 > 33 73 O 0.50000000000000 0.50000000000000 0.87526064810273 15.999 > 34 74 O 0.25325092543185 0.50000000000000 0.75593812822933 15.999 > 35 75 O 0.75325092543185 0.00000000000000 0.74406187177067 15.999 > 36 76 O 0.00000000000000 0.50000000000000 0.62416168413695 15.999 > 37 77 O 0.50000000000000 0.00000000000000 0.62416168413695 15.999 > 38 78 O 0.50000000000000 0.00000000000000 0.87583831586305 15.999 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5267906 0.0000000 0.0000000 0.0000000 4.5267906 0.0000000 0.0000000 0.0000000 4.5175236 -------------------------- Born effective charges -------------------------- 1 Ba 2.7428194 -0.1207946 -0.1051417 -0.1207946 2.7428194 -0.1051417 -0.0960523 -0.0960523 2.7572874 2 Ba 2.7428194 0.1207946 0.1051417 0.1207946 2.7428194 -0.1051417 0.0960523 -0.0960523 2.7572874 3 Ba 2.7428194 0.1207946 0.1051417 0.1207946 2.7428194 -0.1051417 0.0960523 -0.0960523 2.7572874 4 Ba 2.7428194 -0.1207946 -0.1051417 -0.1207946 2.7428194 -0.1051417 -0.0960523 -0.0960523 2.7572874 5 Ba 2.7428194 -0.1207946 0.1051417 -0.1207946 2.7428194 0.1051417 0.0960523 0.0960523 2.7572874 6 Ba 2.7428194 0.1207946 -0.1051417 0.1207946 2.7428194 0.1051417 -0.0960523 0.0960523 2.7572874 7 Ba 2.7428194 -0.1207946 0.1051417 -0.1207946 2.7428194 0.1051417 0.0960523 0.0960523 2.7572874 8 Ba 2.7428194 0.1207946 -0.1051417 0.1207946 2.7428194 0.1051417 -0.0960523 0.0960523 2.7572874 9 Zr 5.8139832 0.0000000 0.0000000 0.0000000 5.8139832 0.0000000 0.0000000 0.0000000 5.8306822 10 Zr 5.8139832 0.0000000 0.0000000 0.0000000 5.8139832 0.0000000 0.0000000 0.0000000 5.8306822 11 Zr 5.9030162 0.0000000 0.0000000 0.0000000 5.9030162 0.0000000 0.0000000 0.0000000 5.8493988 12 Sb 5.7383604 0.0000000 0.0000000 0.0000000 5.7383604 0.0000000 0.0000000 0.0000000 4.6605693 13 Sb 5.7383604 0.0000000 0.0000000 0.0000000 5.7383604 0.0000000 0.0000000 0.0000000 4.6605693 14 Sb 3.6714763 0.0000000 0.0000000 0.0000000 5.6638080 0.0000000 0.0000000 0.0000000 5.6940150 15 Sb 5.6638080 0.0000000 0.0000000 0.0000000 3.6714763 0.0000000 0.0000000 0.0000000 5.6940150 16 O -1.8629807 0.0000000 0.0000000 0.0000000 -4.2824185 0.0000000 0.0000000 0.0000000 -1.8434250 17 O -1.6935786 0.0000000 0.0000000 0.0000000 -2.2799629 0.0000000 0.0000000 0.0000000 -2.3234198 18 O -4.2824185 0.0000000 0.0000000 0.0000000 -1.8629807 0.0000000 0.0000000 0.0000000 -1.8434250 19 O -4.2824185 0.0000000 0.0000000 0.0000000 -1.8629807 0.0000000 0.0000000 0.0000000 -1.8434250 20 O -1.8572637 0.0000000 0.0000000 0.0000000 -1.8927931 0.0000000 0.0000000 0.0000000 -4.2511396 21 O -2.2799629 0.0000000 0.0000000 0.0000000 -1.6935786 0.0000000 0.0000000 0.0000000 -2.3234198 22 O -1.6935786 0.0000000 0.0000000 0.0000000 -2.2799629 0.0000000 0.0000000 0.0000000 -2.3234198 23 O -4.2030105 0.0000000 0.0652202 0.0000000 -1.8436698 0.0000000 0.1054849 0.0000000 -1.8573696 24 O -1.8629807 0.0000000 0.0000000 0.0000000 -4.2824185 0.0000000 0.0000000 0.0000000 -1.8434250 25 O -2.3321541 0.0000000 0.0000000 0.0000000 -2.3321541 0.0000000 0.0000000 0.0000000 -1.7781312 26 O -2.2799629 0.0000000 0.0000000 0.0000000 -1.6935786 0.0000000 0.0000000 0.0000000 -2.3234198 27 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 -0.0652202 0.0000000 -0.1054849 -1.8573696 28 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 0.0652202 0.0000000 0.1054849 -1.8573696 29 O -1.8482592 0.0000000 0.0000000 0.0000000 -1.8482592 0.0000000 0.0000000 0.0000000 -4.0955370 30 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 -0.0652202 0.0000000 -0.1054849 -1.8573696 31 O -2.3321541 0.0000000 0.0000000 0.0000000 -2.3321541 0.0000000 0.0000000 0.0000000 -1.7781312 32 O -4.2030105 0.0000000 -0.0652202 0.0000000 -1.8436698 0.0000000 -0.1054849 0.0000000 -1.8573696 33 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 0.0652202 0.0000000 0.1054849 -1.8573696 34 O -1.8482592 0.0000000 0.0000000 0.0000000 -1.8482592 0.0000000 0.0000000 0.0000000 -4.0955370 35 O -4.2030105 0.0000000 -0.0652202 0.0000000 -1.8436698 0.0000000 -0.1054849 0.0000000 -1.8573696 36 O -4.2030105 0.0000000 0.0652202 0.0000000 -1.8436698 0.0000000 0.1054849 0.0000000 -1.8573696 37 O -1.8927931 0.0000000 0.0000000 0.0000000 -1.8572637 0.0000000 0.0000000 0.0000000 -4.2511396 38 O -1.8572637 0.0000000 0.0000000 0.0000000 -1.8927931 0.0000000 0.0000000 0.0000000 -4.2511396 39 O -1.8927931 0.0000000 0.0000000 0.0000000 -1.8572637 0.0000000 0.0000000 0.0000000 -4.2511396 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 234/234 Permutation basis: 16623/16623 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1061 Number of blocks in projector: 1067 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 418 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (1061, 1029), data: False |-- (102, 101), data: True |-- (245, 234), data: True |-- (296, 292), data: True |-- (418, 402), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.777 Solver_block: 200 / 320 - Time: 0.778 Solver_block: 300 / 320 - Time: 0.779 Solver_block: 320 / 320 - Time: 0.195 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.549 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 234/234 Permutation basis: 16623/16623 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1061 Number of blocks in projector: 1067 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 418 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 245 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (1061, 1029), data: False |-- (102, 101), data: True |-- (245, 234), data: True |-- (296, 292), data: True |-- (418, 402), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:26:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:26:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.133642220000000 4.133642220000000 8.324949100000000 b 4.133642220000000 -4.133642220000000 8.324949100000000 c 4.133642220000000 4.133642220000000 -8.324949100000000 Atomic positions (fractional): 1 Ba 0.35204177021187 0.35204177021187 0.46756231278518 137.327 2 Ba 0.35204177021187 0.88447945742669 0.00000000000000 137.327 3 Ba 0.64795822978813 0.11552054257331 0.00000000000000 137.327 4 Ba 0.64795822978813 0.64795822978813 0.53243768721482 137.327 5 Ba 0.88447945742669 0.88447945742669 0.53243768721482 137.327 6 Ba 0.11552054257331 0.64795822978813 0.00000000000000 137.327 7 Ba 0.11552054257331 0.11552054257331 0.46756231278518 137.327 8 Ba 0.88447945742669 0.35204177021187 0.00000000000000 137.327 9 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 10 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 11 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 12 Sb 0.25687713784052 0.25687713784052 0.00000000000000 121.760 13 Sb 0.74312286215948 0.74312286215948 0.00000000000000 121.760 14 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 15 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 16 O 0.75195571095172 0.50000000000000 0.25195571095172 15.999 17 O 0.00000000000000 0.73178849196082 0.73178849196082 15.999 18 O 0.50000000000000 0.75195571095172 0.25195571095172 15.999 19 O 0.50000000000000 0.24804428904828 0.74804428904828 15.999 20 O 0.37583831586305 0.87583831586305 0.50000000000000 15.999 21 O 0.73178849196082 0.00000000000000 0.73178849196082 15.999 22 O 0.00000000000000 0.26821150803918 0.26821150803918 15.999 23 O 0.25593812822933 0.50268720279749 0.24674907456816 15.999 24 O 0.24804428904828 0.50000000000000 0.74804428904828 15.999 25 O 0.14087660066841 0.14087660066841 0.00000000000000 15.999 26 O 0.26821150803918 0.00000000000000 0.26821150803918 15.999 27 O 0.99081094633882 0.74406187177067 0.24674907456816 15.999 28 O 0.49731279720251 0.74406187177067 0.75325092543185 15.999 29 O 0.62473935189727 0.62473935189727 0.00000000000000 15.999 30 O 0.00918905366118 0.25593812822933 0.75325092543185 15.999 31 O 0.85912339933159 0.85912339933159 0.00000000000000 15.999 32 O 0.74406187177067 0.99081094633882 0.24674907456816 15.999 33 O 0.50268720279749 0.25593812822933 0.24674907456816 15.999 34 O 0.37526064810273 0.37526064810273 0.00000000000000 15.999 35 O 0.25593812822933 0.00918905366118 0.75325092543185 15.999 36 O 0.74406187177067 0.49731279720251 0.75325092543185 15.999 37 O 0.12416168413695 0.62416168413695 0.50000000000000 15.999 38 O 0.62416168413695 0.12416168413695 0.50000000000000 15.999 39 O 0.87583831586305 0.37583831586305 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.267284440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.267284440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.649898199999999 Atomic positions (fractional): 1 Ba 0.23378115639259 0.23378115639259 0.11826061381928 137.327 > 1 2 Ba 0.76621884360741 0.23378115639259 0.11826061381928 137.327 > 2 3 Ba 0.73378115639259 0.26621884360741 0.38173938618072 137.327 > 3 4 Ba 0.26621884360741 0.26621884360741 0.38173938618072 137.327 > 4 5 Ba 0.76621884360741 0.76621884360741 0.11826061381928 137.327 > 5 6 Ba 0.26621884360741 0.73378115639259 0.38173938618072 137.327 > 6 7 Ba 0.73378115639259 0.73378115639259 0.38173938618072 137.327 > 7 8 Ba 0.23378115639259 0.76621884360741 0.11826061381928 137.327 > 8 9 Ba 0.73378115639259 0.73378115639259 0.61826061381928 137.327 > 1 10 Ba 0.26621884360741 0.73378115639259 0.61826061381928 137.327 > 2 11 Ba 0.23378115639259 0.76621884360741 0.88173938618072 137.327 > 3 12 Ba 0.76621884360741 0.76621884360741 0.88173938618072 137.327 > 4 13 Ba 0.26621884360741 0.26621884360741 0.61826061381928 137.327 > 5 14 Ba 0.76621884360741 0.23378115639259 0.88173938618072 137.327 > 6 15 Ba 0.23378115639259 0.23378115639259 0.88173938618072 137.327 > 7 16 Ba 0.73378115639259 0.26621884360741 0.61826061381928 137.327 > 8 17 Zr 0.50000000000000 0.00000000000000 0.25000000000000 91.224 > 17 18 Zr 0.00000000000000 0.50000000000000 0.25000000000000 91.224 > 18 19 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 19 20 Zr 0.00000000000000 0.50000000000000 0.75000000000000 91.224 > 17 21 Zr 0.50000000000000 0.00000000000000 0.75000000000000 91.224 > 18 22 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 19 23 Sb 0.00000000000000 0.00000000000000 0.25687713784052 121.760 > 23 24 Sb 0.50000000000000 0.50000000000000 0.24312286215948 121.760 > 24 25 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 25 26 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 26 27 Sb 0.50000000000000 0.50000000000000 0.75687713784052 121.760 > 23 28 Sb 0.00000000000000 0.00000000000000 0.74312286215948 121.760 > 24 29 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 25 30 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 26 31 O 0.50000000000000 0.75195571095172 0.00000000000000 15.999 > 31 32 O 0.73178849196082 0.00000000000000 0.00000000000000 15.999 > 32 33 O 0.75195571095172 0.50000000000000 0.00000000000000 15.999 > 33 34 O 0.24804428904828 0.50000000000000 0.00000000000000 15.999 > 34 35 O 0.50000000000000 0.00000000000000 0.37583831586305 15.999 > 35 36 O 0.00000000000000 0.73178849196082 0.00000000000000 15.999 > 36 37 O 0.26821150803918 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.24674907456816 0.00000000000000 0.25593812822933 15.999 > 38 39 O 0.50000000000000 0.24804428904828 0.00000000000000 15.999 > 39 40 O 0.00000000000000 0.00000000000000 0.14087660066841 15.999 > 40 41 O 0.00000000000000 0.26821150803918 0.00000000000000 15.999 > 41 42 O 0.50000000000000 0.74674907456815 0.24406187177067 15.999 > 42 43 O 0.50000000000000 0.25325092543185 0.24406187177067 15.999 > 43 44 O 0.50000000000000 0.50000000000000 0.12473935189727 15.999 > 44 45 O 0.00000000000000 0.75325092543185 0.25593812822933 15.999 > 45 46 O 0.50000000000000 0.50000000000000 0.35912339933159 15.999 > 46 47 O 0.74674907456815 0.50000000000000 0.24406187177067 15.999 > 47 48 O 0.00000000000000 0.24674907456816 0.25593812822933 15.999 > 48 49 O 0.00000000000000 0.00000000000000 0.37526064810273 15.999 > 49 50 O 0.75325092543185 0.00000000000000 0.25593812822933 15.999 > 50 51 O 0.25325092543185 0.50000000000000 0.24406187177067 15.999 > 51 52 O 0.50000000000000 0.00000000000000 0.12416168413695 15.999 > 52 53 O 0.00000000000000 0.50000000000000 0.12416168413695 15.999 > 53 54 O 0.00000000000000 0.50000000000000 0.37583831586305 15.999 > 54 55 O 0.00000000000000 0.25195571095172 0.50000000000000 15.999 > 31 56 O 0.23178849196082 0.50000000000000 0.50000000000000 15.999 > 32 57 O 0.25195571095172 0.00000000000000 0.50000000000000 15.999 > 33 58 O 0.74804428904828 0.00000000000000 0.50000000000000 15.999 > 34 59 O 0.00000000000000 0.50000000000000 0.87583831586305 15.999 > 35 60 O 0.50000000000000 0.23178849196082 0.50000000000000 15.999 > 36 61 O 0.76821150803918 0.50000000000000 0.50000000000000 15.999 > 37 62 O 0.74674907456815 0.50000000000000 0.75593812822933 15.999 > 38 63 O 0.00000000000000 0.74804428904828 0.50000000000000 15.999 > 39 64 O 0.50000000000000 0.50000000000000 0.64087660066841 15.999 > 40 65 O 0.50000000000000 0.76821150803918 0.50000000000000 15.999 > 41 66 O 0.00000000000000 0.24674907456816 0.74406187177067 15.999 > 42 67 O 0.00000000000000 0.75325092543185 0.74406187177067 15.999 > 43 68 O 0.00000000000000 0.00000000000000 0.62473935189727 15.999 > 44 69 O 0.50000000000000 0.25325092543185 0.75593812822933 15.999 > 45 70 O 0.00000000000000 0.00000000000000 0.85912339933159 15.999 > 46 71 O 0.24674907456816 0.00000000000000 0.74406187177067 15.999 > 47 72 O 0.50000000000000 0.74674907456815 0.75593812822933 15.999 > 48 73 O 0.50000000000000 0.50000000000000 0.87526064810273 15.999 > 49 74 O 0.25325092543185 0.50000000000000 0.75593812822933 15.999 > 50 75 O 0.75325092543185 0.00000000000000 0.74406187177067 15.999 > 51 76 O 0.00000000000000 0.50000000000000 0.62416168413695 15.999 > 52 77 O 0.50000000000000 0.00000000000000 0.62416168413695 15.999 > 53 78 O 0.50000000000000 0.00000000000000 0.87583831586305 15.999 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5267906 0.0000000 0.0000000 0.0000000 4.5267906 0.0000000 0.0000000 0.0000000 4.5175236 -------------------------- Born effective charges -------------------------- 1 Ba 2.7428194 -0.1207946 -0.1051417 -0.1207946 2.7428194 -0.1051417 -0.0960523 -0.0960523 2.7572874 2 Ba 2.7428194 0.1207946 0.1051417 0.1207946 2.7428194 -0.1051417 0.0960523 -0.0960523 2.7572874 3 Ba 2.7428194 0.1207946 0.1051417 0.1207946 2.7428194 -0.1051417 0.0960523 -0.0960523 2.7572874 4 Ba 2.7428194 -0.1207946 -0.1051417 -0.1207946 2.7428194 -0.1051417 -0.0960523 -0.0960523 2.7572874 5 Ba 2.7428194 -0.1207946 0.1051417 -0.1207946 2.7428194 0.1051417 0.0960523 0.0960523 2.7572874 6 Ba 2.7428194 0.1207946 -0.1051417 0.1207946 2.7428194 0.1051417 -0.0960523 0.0960523 2.7572874 7 Ba 2.7428194 -0.1207946 0.1051417 -0.1207946 2.7428194 0.1051417 0.0960523 0.0960523 2.7572874 8 Ba 2.7428194 0.1207946 -0.1051417 0.1207946 2.7428194 0.1051417 -0.0960523 0.0960523 2.7572874 9 Zr 5.8139832 0.0000000 0.0000000 0.0000000 5.8139832 0.0000000 0.0000000 0.0000000 5.8306822 10 Zr 5.8139832 0.0000000 0.0000000 0.0000000 5.8139832 0.0000000 0.0000000 0.0000000 5.8306822 11 Zr 5.9030162 0.0000000 0.0000000 0.0000000 5.9030162 0.0000000 0.0000000 0.0000000 5.8493988 12 Sb 5.7383604 0.0000000 0.0000000 0.0000000 5.7383604 0.0000000 0.0000000 0.0000000 4.6605693 13 Sb 5.7383604 0.0000000 0.0000000 0.0000000 5.7383604 0.0000000 0.0000000 0.0000000 4.6605693 14 Sb 3.6714763 0.0000000 0.0000000 0.0000000 5.6638080 0.0000000 0.0000000 0.0000000 5.6940150 15 Sb 5.6638080 0.0000000 0.0000000 0.0000000 3.6714763 0.0000000 0.0000000 0.0000000 5.6940150 16 O -1.8629807 0.0000000 0.0000000 0.0000000 -4.2824185 0.0000000 0.0000000 0.0000000 -1.8434250 17 O -1.6935786 0.0000000 0.0000000 0.0000000 -2.2799629 0.0000000 0.0000000 0.0000000 -2.3234198 18 O -4.2824185 0.0000000 0.0000000 0.0000000 -1.8629807 0.0000000 0.0000000 0.0000000 -1.8434250 19 O -4.2824185 0.0000000 0.0000000 0.0000000 -1.8629807 0.0000000 0.0000000 0.0000000 -1.8434250 20 O -1.8572637 0.0000000 0.0000000 0.0000000 -1.8927931 0.0000000 0.0000000 0.0000000 -4.2511396 21 O -2.2799629 0.0000000 0.0000000 0.0000000 -1.6935786 0.0000000 0.0000000 0.0000000 -2.3234198 22 O -1.6935786 0.0000000 0.0000000 0.0000000 -2.2799629 0.0000000 0.0000000 0.0000000 -2.3234198 23 O -4.2030105 0.0000000 0.0652202 0.0000000 -1.8436698 0.0000000 0.1054849 0.0000000 -1.8573696 24 O -1.8629807 0.0000000 0.0000000 0.0000000 -4.2824185 0.0000000 0.0000000 0.0000000 -1.8434250 25 O -2.3321541 0.0000000 0.0000000 0.0000000 -2.3321541 0.0000000 0.0000000 0.0000000 -1.7781312 26 O -2.2799629 0.0000000 0.0000000 0.0000000 -1.6935786 0.0000000 0.0000000 0.0000000 -2.3234198 27 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 -0.0652202 0.0000000 -0.1054849 -1.8573696 28 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 0.0652202 0.0000000 0.1054849 -1.8573696 29 O -1.8482592 0.0000000 0.0000000 0.0000000 -1.8482592 0.0000000 0.0000000 0.0000000 -4.0955370 30 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 -0.0652202 0.0000000 -0.1054849 -1.8573696 31 O -2.3321541 0.0000000 0.0000000 0.0000000 -2.3321541 0.0000000 0.0000000 0.0000000 -1.7781312 32 O -4.2030105 0.0000000 -0.0652202 0.0000000 -1.8436698 0.0000000 -0.1054849 0.0000000 -1.8573696 33 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 0.0652202 0.0000000 0.1054849 -1.8573696 34 O -1.8482592 0.0000000 0.0000000 0.0000000 -1.8482592 0.0000000 0.0000000 0.0000000 -4.0955370 35 O -4.2030105 0.0000000 -0.0652202 0.0000000 -1.8436698 0.0000000 -0.1054849 0.0000000 -1.8573696 36 O -4.2030105 0.0000000 0.0652202 0.0000000 -1.8436698 0.0000000 0.1054849 0.0000000 -1.8573696 37 O -1.8927931 0.0000000 0.0000000 0.0000000 -1.8572637 0.0000000 0.0000000 0.0000000 -4.2511396 38 O -1.8572637 0.0000000 0.0000000 0.0000000 -1.8927931 0.0000000 0.0000000 0.0000000 -4.2511396 39 O -1.8927931 0.0000000 0.0000000 0.0000000 -1.8572637 0.0000000 0.0000000 0.0000000 -4.2511396 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 32, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 38, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 40, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 44, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:26:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:26:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.133642220000000 4.133642220000000 8.324949100000000 b 4.133642220000000 -4.133642220000000 8.324949100000000 c 4.133642220000000 4.133642220000000 -8.324949100000000 Atomic positions (fractional): 1 Ba 0.35204177021187 0.35204177021187 0.46756231278518 137.327 2 Ba 0.35204177021187 0.88447945742669 0.00000000000000 137.327 3 Ba 0.64795822978813 0.11552054257331 0.00000000000000 137.327 4 Ba 0.64795822978813 0.64795822978813 0.53243768721482 137.327 5 Ba 0.88447945742669 0.88447945742669 0.53243768721482 137.327 6 Ba 0.11552054257331 0.64795822978813 0.00000000000000 137.327 7 Ba 0.11552054257331 0.11552054257331 0.46756231278518 137.327 8 Ba 0.88447945742669 0.35204177021187 0.00000000000000 137.327 9 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 10 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 11 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 12 Sb 0.25687713784052 0.25687713784052 0.00000000000000 121.760 13 Sb 0.74312286215948 0.74312286215948 0.00000000000000 121.760 14 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 15 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 16 O 0.75195571095172 0.50000000000000 0.25195571095172 15.999 17 O 0.00000000000000 0.73178849196082 0.73178849196082 15.999 18 O 0.50000000000000 0.75195571095172 0.25195571095172 15.999 19 O 0.50000000000000 0.24804428904828 0.74804428904828 15.999 20 O 0.37583831586305 0.87583831586305 0.50000000000000 15.999 21 O 0.73178849196082 0.00000000000000 0.73178849196082 15.999 22 O 0.00000000000000 0.26821150803918 0.26821150803918 15.999 23 O 0.25593812822933 0.50268720279749 0.24674907456816 15.999 24 O 0.24804428904828 0.50000000000000 0.74804428904828 15.999 25 O 0.14087660066841 0.14087660066841 0.00000000000000 15.999 26 O 0.26821150803918 0.00000000000000 0.26821150803918 15.999 27 O 0.99081094633882 0.74406187177067 0.24674907456816 15.999 28 O 0.49731279720251 0.74406187177067 0.75325092543185 15.999 29 O 0.62473935189727 0.62473935189727 0.00000000000000 15.999 30 O 0.00918905366118 0.25593812822933 0.75325092543185 15.999 31 O 0.85912339933159 0.85912339933159 0.00000000000000 15.999 32 O 0.74406187177067 0.99081094633882 0.24674907456816 15.999 33 O 0.50268720279749 0.25593812822933 0.24674907456816 15.999 34 O 0.37526064810273 0.37526064810273 0.00000000000000 15.999 35 O 0.25593812822933 0.00918905366118 0.75325092543185 15.999 36 O 0.74406187177067 0.49731279720251 0.75325092543185 15.999 37 O 0.12416168413695 0.62416168413695 0.50000000000000 15.999 38 O 0.62416168413695 0.12416168413695 0.50000000000000 15.999 39 O 0.87583831586305 0.37583831586305 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.267284440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.267284440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.649898199999999 Atomic positions (fractional): 1 Ba 0.23378115639259 0.23378115639259 0.11826061381928 137.327 > 1 2 Ba 0.76621884360741 0.23378115639259 0.11826061381928 137.327 > 2 3 Ba 0.73378115639259 0.26621884360741 0.38173938618072 137.327 > 3 4 Ba 0.26621884360741 0.26621884360741 0.38173938618072 137.327 > 4 5 Ba 0.76621884360741 0.76621884360741 0.11826061381928 137.327 > 5 6 Ba 0.26621884360741 0.73378115639259 0.38173938618072 137.327 > 6 7 Ba 0.73378115639259 0.73378115639259 0.38173938618072 137.327 > 7 8 Ba 0.23378115639259 0.76621884360741 0.11826061381928 137.327 > 8 9 Ba 0.73378115639259 0.73378115639259 0.61826061381928 137.327 > 1 10 Ba 0.26621884360741 0.73378115639259 0.61826061381928 137.327 > 2 11 Ba 0.23378115639259 0.76621884360741 0.88173938618072 137.327 > 3 12 Ba 0.76621884360741 0.76621884360741 0.88173938618072 137.327 > 4 13 Ba 0.26621884360741 0.26621884360741 0.61826061381928 137.327 > 5 14 Ba 0.76621884360741 0.23378115639259 0.88173938618072 137.327 > 6 15 Ba 0.23378115639259 0.23378115639259 0.88173938618072 137.327 > 7 16 Ba 0.73378115639259 0.26621884360741 0.61826061381928 137.327 > 8 17 Zr 0.50000000000000 0.00000000000000 0.25000000000000 91.224 > 17 18 Zr 0.00000000000000 0.50000000000000 0.25000000000000 91.224 > 18 19 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 19 20 Zr 0.00000000000000 0.50000000000000 0.75000000000000 91.224 > 17 21 Zr 0.50000000000000 0.00000000000000 0.75000000000000 91.224 > 18 22 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 19 23 Sb 0.00000000000000 0.00000000000000 0.25687713784052 121.760 > 23 24 Sb 0.50000000000000 0.50000000000000 0.24312286215948 121.760 > 24 25 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 25 26 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 26 27 Sb 0.50000000000000 0.50000000000000 0.75687713784052 121.760 > 23 28 Sb 0.00000000000000 0.00000000000000 0.74312286215948 121.760 > 24 29 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 25 30 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 26 31 O 0.50000000000000 0.75195571095172 0.00000000000000 15.999 > 31 32 O 0.73178849196082 0.00000000000000 0.00000000000000 15.999 > 32 33 O 0.75195571095172 0.50000000000000 0.00000000000000 15.999 > 33 34 O 0.24804428904828 0.50000000000000 0.00000000000000 15.999 > 34 35 O 0.50000000000000 0.00000000000000 0.37583831586305 15.999 > 35 36 O 0.00000000000000 0.73178849196082 0.00000000000000 15.999 > 36 37 O 0.26821150803918 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.24674907456816 0.00000000000000 0.25593812822933 15.999 > 38 39 O 0.50000000000000 0.24804428904828 0.00000000000000 15.999 > 39 40 O 0.00000000000000 0.00000000000000 0.14087660066841 15.999 > 40 41 O 0.00000000000000 0.26821150803918 0.00000000000000 15.999 > 41 42 O 0.50000000000000 0.74674907456815 0.24406187177067 15.999 > 42 43 O 0.50000000000000 0.25325092543185 0.24406187177067 15.999 > 43 44 O 0.50000000000000 0.50000000000000 0.12473935189727 15.999 > 44 45 O 0.00000000000000 0.75325092543185 0.25593812822933 15.999 > 45 46 O 0.50000000000000 0.50000000000000 0.35912339933159 15.999 > 46 47 O 0.74674907456815 0.50000000000000 0.24406187177067 15.999 > 47 48 O 0.00000000000000 0.24674907456816 0.25593812822933 15.999 > 48 49 O 0.00000000000000 0.00000000000000 0.37526064810273 15.999 > 49 50 O 0.75325092543185 0.00000000000000 0.25593812822933 15.999 > 50 51 O 0.25325092543185 0.50000000000000 0.24406187177067 15.999 > 51 52 O 0.50000000000000 0.00000000000000 0.12416168413695 15.999 > 52 53 O 0.00000000000000 0.50000000000000 0.12416168413695 15.999 > 53 54 O 0.00000000000000 0.50000000000000 0.37583831586305 15.999 > 54 55 O 0.00000000000000 0.25195571095172 0.50000000000000 15.999 > 31 56 O 0.23178849196082 0.50000000000000 0.50000000000000 15.999 > 32 57 O 0.25195571095172 0.00000000000000 0.50000000000000 15.999 > 33 58 O 0.74804428904828 0.00000000000000 0.50000000000000 15.999 > 34 59 O 0.00000000000000 0.50000000000000 0.87583831586305 15.999 > 35 60 O 0.50000000000000 0.23178849196082 0.50000000000000 15.999 > 36 61 O 0.76821150803918 0.50000000000000 0.50000000000000 15.999 > 37 62 O 0.74674907456815 0.50000000000000 0.75593812822933 15.999 > 38 63 O 0.00000000000000 0.74804428904828 0.50000000000000 15.999 > 39 64 O 0.50000000000000 0.50000000000000 0.64087660066841 15.999 > 40 65 O 0.50000000000000 0.76821150803918 0.50000000000000 15.999 > 41 66 O 0.00000000000000 0.24674907456816 0.74406187177067 15.999 > 42 67 O 0.00000000000000 0.75325092543185 0.74406187177067 15.999 > 43 68 O 0.00000000000000 0.00000000000000 0.62473935189727 15.999 > 44 69 O 0.50000000000000 0.25325092543185 0.75593812822933 15.999 > 45 70 O 0.00000000000000 0.00000000000000 0.85912339933159 15.999 > 46 71 O 0.24674907456816 0.00000000000000 0.74406187177067 15.999 > 47 72 O 0.50000000000000 0.74674907456815 0.75593812822933 15.999 > 48 73 O 0.50000000000000 0.50000000000000 0.87526064810273 15.999 > 49 74 O 0.25325092543185 0.50000000000000 0.75593812822933 15.999 > 50 75 O 0.75325092543185 0.00000000000000 0.74406187177067 15.999 > 51 76 O 0.00000000000000 0.50000000000000 0.62416168413695 15.999 > 52 77 O 0.50000000000000 0.00000000000000 0.62416168413695 15.999 > 53 78 O 0.50000000000000 0.00000000000000 0.87583831586305 15.999 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5267906 0.0000000 0.0000000 0.0000000 4.5267906 0.0000000 0.0000000 0.0000000 4.5175236 -------------------------- Born effective charges -------------------------- 1 Ba 2.7428194 -0.1207946 -0.1051417 -0.1207946 2.7428194 -0.1051417 -0.0960523 -0.0960523 2.7572874 2 Ba 2.7428194 0.1207946 0.1051417 0.1207946 2.7428194 -0.1051417 0.0960523 -0.0960523 2.7572874 3 Ba 2.7428194 0.1207946 0.1051417 0.1207946 2.7428194 -0.1051417 0.0960523 -0.0960523 2.7572874 4 Ba 2.7428194 -0.1207946 -0.1051417 -0.1207946 2.7428194 -0.1051417 -0.0960523 -0.0960523 2.7572874 5 Ba 2.7428194 -0.1207946 0.1051417 -0.1207946 2.7428194 0.1051417 0.0960523 0.0960523 2.7572874 6 Ba 2.7428194 0.1207946 -0.1051417 0.1207946 2.7428194 0.1051417 -0.0960523 0.0960523 2.7572874 7 Ba 2.7428194 -0.1207946 0.1051417 -0.1207946 2.7428194 0.1051417 0.0960523 0.0960523 2.7572874 8 Ba 2.7428194 0.1207946 -0.1051417 0.1207946 2.7428194 0.1051417 -0.0960523 0.0960523 2.7572874 9 Zr 5.8139832 0.0000000 0.0000000 0.0000000 5.8139832 0.0000000 0.0000000 0.0000000 5.8306822 10 Zr 5.8139832 0.0000000 0.0000000 0.0000000 5.8139832 0.0000000 0.0000000 0.0000000 5.8306822 11 Zr 5.9030162 0.0000000 0.0000000 0.0000000 5.9030162 0.0000000 0.0000000 0.0000000 5.8493988 12 Sb 5.7383604 0.0000000 0.0000000 0.0000000 5.7383604 0.0000000 0.0000000 0.0000000 4.6605693 13 Sb 5.7383604 0.0000000 0.0000000 0.0000000 5.7383604 0.0000000 0.0000000 0.0000000 4.6605693 14 Sb 3.6714763 0.0000000 0.0000000 0.0000000 5.6638080 0.0000000 0.0000000 0.0000000 5.6940150 15 Sb 5.6638080 0.0000000 0.0000000 0.0000000 3.6714763 0.0000000 0.0000000 0.0000000 5.6940150 16 O -1.8629807 0.0000000 0.0000000 0.0000000 -4.2824185 0.0000000 0.0000000 0.0000000 -1.8434250 17 O -1.6935786 0.0000000 0.0000000 0.0000000 -2.2799629 0.0000000 0.0000000 0.0000000 -2.3234198 18 O -4.2824185 0.0000000 0.0000000 0.0000000 -1.8629807 0.0000000 0.0000000 0.0000000 -1.8434250 19 O -4.2824185 0.0000000 0.0000000 0.0000000 -1.8629807 0.0000000 0.0000000 0.0000000 -1.8434250 20 O -1.8572637 0.0000000 0.0000000 0.0000000 -1.8927931 0.0000000 0.0000000 0.0000000 -4.2511396 21 O -2.2799629 0.0000000 0.0000000 0.0000000 -1.6935786 0.0000000 0.0000000 0.0000000 -2.3234198 22 O -1.6935786 0.0000000 0.0000000 0.0000000 -2.2799629 0.0000000 0.0000000 0.0000000 -2.3234198 23 O -4.2030105 0.0000000 0.0652202 0.0000000 -1.8436698 0.0000000 0.1054849 0.0000000 -1.8573696 24 O -1.8629807 0.0000000 0.0000000 0.0000000 -4.2824185 0.0000000 0.0000000 0.0000000 -1.8434250 25 O -2.3321541 0.0000000 0.0000000 0.0000000 -2.3321541 0.0000000 0.0000000 0.0000000 -1.7781312 26 O -2.2799629 0.0000000 0.0000000 0.0000000 -1.6935786 0.0000000 0.0000000 0.0000000 -2.3234198 27 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 -0.0652202 0.0000000 -0.1054849 -1.8573696 28 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 0.0652202 0.0000000 0.1054849 -1.8573696 29 O -1.8482592 0.0000000 0.0000000 0.0000000 -1.8482592 0.0000000 0.0000000 0.0000000 -4.0955370 30 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 -0.0652202 0.0000000 -0.1054849 -1.8573696 31 O -2.3321541 0.0000000 0.0000000 0.0000000 -2.3321541 0.0000000 0.0000000 0.0000000 -1.7781312 32 O -4.2030105 0.0000000 -0.0652202 0.0000000 -1.8436698 0.0000000 -0.1054849 0.0000000 -1.8573696 33 O -1.8436698 0.0000000 0.0000000 0.0000000 -4.2030105 0.0652202 0.0000000 0.1054849 -1.8573696 34 O -1.8482592 0.0000000 0.0000000 0.0000000 -1.8482592 0.0000000 0.0000000 0.0000000 -4.0955370 35 O -4.2030105 0.0000000 -0.0652202 0.0000000 -1.8436698 0.0000000 -0.1054849 0.0000000 -1.8573696 36 O -4.2030105 0.0000000 0.0652202 0.0000000 -1.8436698 0.0000000 0.1054849 0.0000000 -1.8573696 37 O -1.8927931 0.0000000 0.0000000 0.0000000 -1.8572637 0.0000000 0.0000000 0.0000000 -4.2511396 38 O -1.8572637 0.0000000 0.0000000 0.0000000 -1.8927931 0.0000000 0.0000000 0.0000000 -4.2511396 39 O -1.8927931 0.0000000 0.0000000 0.0000000 -1.8572637 0.0000000 0.0000000 0.0000000 -4.2511396 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 3 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.142 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.948 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.276 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 0.000) 0.000 7.525 ( 0.000 0.000 0.000) 0.000 7.525 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.767 ( 0.000 0.000 0.000) 0.000 7.767 ( 0.000 0.000 0.000) 0.000 8.029 ( 0.000 0.000 0.000) 0.000 8.029 ( 0.000 0.000 0.000) 0.000 8.151 ( 0.000 0.000 0.000) 0.000 8.198 ( 0.000 0.000 0.000) 0.000 8.454 ( 0.000 0.000 0.000) 0.000 8.454 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 9.450 ( 0.000 0.000 0.000) 0.000 9.450 ( 0.000 0.000 0.000) 0.000 9.464 ( 0.000 0.000 0.000) 0.000 9.464 ( 0.000 0.000 0.000) 0.000 9.790 ( 0.000 0.000 0.000) 0.000 10.013 ( 0.000 0.000 0.000) 0.000 10.183 ( 0.000 0.000 0.000) 0.000 10.183 ( 0.000 0.000 0.000) 0.000 10.451 ( 0.000 0.000 0.000) 0.000 10.451 ( 0.000 0.000 0.000) 0.000 10.554 ( 0.000 0.000 0.000) 0.000 10.587 ( 0.000 0.000 0.000) 0.000 10.587 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 11.052 ( 0.000 0.000 0.000) 0.000 11.052 ( 0.000 0.000 0.000) 0.000 12.473 ( 0.000 0.000 0.000) 0.000 12.678 ( 0.000 0.000 0.000) 0.000 12.678 ( 0.000 0.000 0.000) 0.000 12.778 ( 0.000 0.000 0.000) 0.000 12.778 ( 0.000 0.000 0.000) 0.000 12.960 ( 0.000 0.000 0.000) 0.000 15.459 ( 0.000 0.000 0.000) 0.000 16.141 ( 0.000 0.000 0.000) 0.000 16.145 ( 0.000 0.000 0.000) 0.000 16.591 ( 0.000 0.000 0.000) 0.000 16.591 ( 0.000 0.000 0.000) 0.000 16.671 ( 0.000 0.000 0.000) 0.000 16.680 ( 0.000 0.000 0.000) 0.000 16.684 ( 0.000 0.000 0.000) 0.000 16.684 ( 0.000 0.000 0.000) 0.000 16.861 ( 0.000 0.000 0.000) 0.000 16.861 ( 0.000 0.000 0.000) 0.000 17.203 ( 0.000 0.000 0.000) 0.000 17.496 ( 0.000 0.000 0.000) 0.000 19.013 ( 0.000 0.000 0.000) 0.000 19.958 ( 0.000 0.000 0.000) 0.000 20.218 ( 0.000 0.000 0.000) 0.000 21.134 ( 0.000 0.000 0.000) 0.000 21.313 ( 0.000 0.000 0.000) 0.000 21.327 ( 0.000 0.000 0.000) 0.000 21.327 ( 0.000 0.000 0.000) 0.000 21.724 ( 0.000 0.000 0.000) 0.000 22.170 ( 0.000 0.000 0.000) 0.000 22.484 ( 0.000 0.000 0.000) 0.000 23.664 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 22.211 -0.000 11.345) 24.940 1.424 ( 22.979 -0.000 11.281) 25.599 2.017 ( -4.102 -0.000 -0.358) 4.117 2.026 ( 2.930 -0.000 2.117) 3.615 2.055 ( -3.035 -0.000 1.096) 3.227 2.190 ( -2.916 -0.000 5.424) 6.158 2.219 ( -2.766 -0.000 -0.006) 2.766 2.386 ( 1.556 -0.000 2.546) 2.984 2.560 ( -5.955 0.000 -2.625) 6.508 2.639 ( -0.912 -0.000 2.801) 2.945 2.663 ( 0.136 0.000 -1.555) 1.561 2.794 ( 3.351 -0.000 5.572) 6.503 2.806 ( -0.587 0.000 -0.508) 0.776 2.888 ( 0.977 0.000 -0.140) 0.987 3.023 ( 0.052 -0.000 0.358) 0.362 3.056 ( 0.902 0.000 -1.722) 1.944 3.104 ( 2.833 0.000 -0.176) 2.839 3.217 ( 1.217 -0.000 5.931) 6.054 3.276 ( 3.260 0.000 -3.889) 5.074 3.338 ( 4.854 -0.000 2.945) 5.677 3.349 ( 1.543 0.000 -1.024) 1.852 3.404 ( -0.298 -0.000 1.290) 1.324 3.445 ( 1.792 -0.000 0.867) 1.991 3.575 ( 1.202 0.000 -0.107) 1.207 3.589 ( 4.388 0.000 -1.921) 4.791 3.649 ( -0.986 -0.000 5.889) 5.971 3.747 ( 22.211 -0.000 10.980) 24.776 3.760 ( 36.431 0.000 1.022) 36.446 3.918 ( 6.456 0.000 -4.500) 7.870 3.949 ( -0.402 -0.000 10.618) 10.625 4.127 ( -1.330 -0.000 4.083) 4.294 4.318 ( 5.387 0.000 0.938) 5.468 4.368 ( 11.443 0.000 -10.601) 15.599 4.518 ( 1.228 0.000 -4.352) 4.522 4.569 ( -0.852 0.000 -17.353) 17.374 4.648 ( 10.092 0.000 -7.457) 12.548 4.738 ( 6.721 0.000 -3.592) 7.621 4.866 ( 5.258 0.000 -7.070) 8.811 5.009 ( 21.218 0.000 -2.291) 21.341 5.191 ( 10.489 -0.000 11.844) 15.820 5.366 ( 8.712 0.000 -15.318) 17.622 5.523 ( 21.961 0.000 -3.379) 22.219 5.609 ( -33.871 -0.000 2.063) 33.934 5.609 ( -14.266 -0.000 9.146) 16.946 5.996 ( -5.615 -0.000 16.734) 17.651 6.006 ( -21.451 -0.000 -3.476) 21.731 6.320 ( -28.755 -0.000 -1.801) 28.811 6.397 ( 4.098 0.000 -8.233) 9.197 6.445 ( 2.995 -0.000 6.564) 7.215 6.754 ( -4.958 -0.000 2.324) 5.475 6.798 ( 0.914 0.000 -5.979) 6.049 7.015 ( -7.391 -0.000 4.731) 8.775 7.185 ( -2.006 0.000 -4.037) 4.508 7.256 ( -0.177 0.000 -1.916) 1.924 7.341 ( 6.465 0.000 0.605) 6.494 7.494 ( -2.146 -0.000 1.116) 2.419 7.526 ( 1.840 0.000 -3.889) 4.302 7.569 ( 0.106 -0.000 4.892) 4.894 7.579 ( -1.420 0.000 -1.282) 1.912 7.594 ( 4.194 -0.000 6.533) 7.764 7.776 ( -2.890 0.000 -3.728) 4.717 7.918 ( -10.339 -0.000 13.023) 16.628 8.125 ( 0.413 -0.000 4.202) 4.222 8.191 ( -13.424 -0.000 0.743) 13.444 8.267 ( 6.429 0.000 -6.367) 9.048 8.572 ( 0.789 0.000 -7.323) 7.365 8.598 ( 3.652 0.000 -2.034) 4.180 8.695 ( 16.777 0.000 -1.617) 16.855 8.715 ( 4.411 -0.000 3.076) 5.378 8.946 ( 8.657 0.000 -14.260) 16.682 9.256 ( -0.188 0.000 -5.715) 5.718 9.290 ( -1.659 0.000 -3.864) 4.205 9.334 ( -6.559 0.000 -4.746) 8.096 9.667 ( 7.629 0.000 -1.382) 7.753 9.783 ( -7.884 -0.000 6.582) 10.270 9.927 ( -15.820 -0.000 -4.669) 16.494 10.008 ( -7.889 -0.000 2.200) 8.190 10.109 ( -5.716 -0.000 8.991) 10.654 10.207 ( -4.269 0.000 -2.586) 4.991 10.433 ( 0.609 -0.000 4.001) 4.047 10.528 ( 0.084 -0.000 2.329) 2.331 10.681 ( 7.137 -0.000 7.220) 10.152 10.886 ( 4.525 0.000 1.078) 4.652 11.003 ( -1.762 0.000 -2.630) 3.166 11.111 ( 5.102 0.000 0.678) 5.147 11.376 ( 12.575 0.000 3.502) 13.053 12.303 ( -10.875 0.000 -7.461) 13.188 12.337 ( 2.168 -0.000 2.231) 3.111 12.478 ( 3.101 0.000 -4.380) 5.366 12.600 ( -1.651 0.000 -7.337) 7.521 12.666 ( -8.588 -0.000 7.428) 11.355 12.803 ( -5.099 -0.000 1.035) 5.204 13.076 ( -1.731 -0.000 1.313) 2.173 15.539 ( 0.936 0.000 -1.574) 1.831 15.569 ( -12.216 -0.000 0.344) 12.221 15.753 ( -16.466 -0.000 4.496) 17.069 16.157 ( -3.614 0.000 -1.652) 3.974 16.575 ( 0.515 -0.000 1.926) 1.993 16.597 ( -6.657 -0.000 1.983) 6.946 16.623 ( 1.414 0.000 -0.277) 1.441 16.674 ( -0.943 -0.000 0.794) 1.233 16.720 ( -1.624 0.000 -1.888) 2.491 16.839 ( -0.536 0.000 -0.366) 0.649 17.796 ( 14.348 0.000 0.119) 14.349 17.984 ( 9.965 0.000 -0.216) 9.968 18.879 ( 1.214 0.000 -8.881) 8.964 19.311 ( 6.218 0.000 -3.874) 7.326 20.084 ( -6.193 -0.000 4.093) 7.424 20.824 ( 8.154 -0.000 6.778) 10.603 21.289 ( 7.121 0.000 -3.245) 7.826 21.327 ( -0.066 -0.000 0.092) 0.113 21.509 ( 6.508 0.000 0.291) 6.514 21.680 ( 3.847 0.000 -7.955) 8.836 21.911 ( -8.402 -0.000 1.442) 8.525 22.026 ( -0.978 0.000 -1.911) 2.146 22.403 ( -4.923 -0.000 8.057) 9.442 23.507 ( -5.192 -0.000 -0.444) 5.211 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 17.517 17.517 0.000) 24.773 0.944 ( 22.100 22.100 0.000) 31.255 1.654 ( 33.618 33.618 0.000) 47.543 2.052 ( -3.986 -3.986 0.000) 5.637 2.127 ( -3.316 -3.316 0.000) 4.690 2.195 ( -2.369 -2.369 0.000) 3.351 2.241 ( 0.683 0.683 0.000) 0.966 2.548 ( -3.983 -3.983 0.000) 5.632 2.561 ( -1.776 -1.776 0.000) 2.511 2.598 ( -7.080 -7.080 0.000) 10.013 2.669 ( -0.665 -0.665 0.000) 0.941 2.784 ( -5.219 -5.219 0.000) 7.381 2.819 ( -0.667 -0.667 0.000) 0.944 2.869 ( -1.720 -1.720 0.000) 2.432 3.007 ( 11.697 11.697 0.000) 16.543 3.068 ( 1.107 1.107 0.000) 1.566 3.078 ( 12.235 12.235 0.000) 17.303 3.110 ( 2.228 2.228 0.000) 3.150 3.213 ( 2.897 2.897 0.000) 4.097 3.221 ( 21.531 21.531 0.000) 30.449 3.278 ( -0.400 -0.400 0.000) 0.566 3.307 ( 1.740 1.740 0.000) 2.460 3.348 ( -3.608 -3.608 0.000) 5.103 3.385 ( 1.281 1.281 0.000) 1.812 3.428 ( 5.273 5.273 0.000) 7.457 3.511 ( 2.942 2.942 0.000) 4.160 3.522 ( -3.335 -3.335 0.000) 4.716 3.723 ( 6.380 6.380 0.000) 9.022 3.763 ( 0.411 0.411 0.000) 0.581 4.165 ( 9.423 9.423 0.000) 13.326 4.246 ( 8.308 8.308 0.000) 11.749 4.253 ( 8.697 8.697 0.000) 12.299 4.456 ( 12.179 12.179 0.000) 17.224 4.480 ( 8.982 8.982 0.000) 12.703 4.504 ( 3.542 3.542 0.000) 5.009 4.578 ( 7.199 7.199 0.000) 10.181 4.750 ( -3.136 -3.136 0.000) 4.435 4.782 ( 12.415 12.415 0.000) 17.557 5.000 ( -1.929 -1.929 0.000) 2.729 5.110 ( 0.837 0.837 0.000) 1.184 5.163 ( 9.074 9.074 0.000) 12.833 5.510 ( -3.779 -3.779 0.000) 5.345 5.568 ( -1.613 -1.613 0.000) 2.281 5.684 ( 2.663 2.663 0.000) 3.766 6.180 ( 4.872 4.872 0.000) 6.891 6.249 ( -13.844 -13.844 0.000) 19.579 6.310 ( -5.032 -5.032 0.000) 7.117 6.335 ( -7.726 -7.726 0.000) 10.927 6.687 ( -15.943 -15.943 0.000) 22.547 6.806 ( 0.132 0.132 0.000) 0.186 7.057 ( -18.832 -18.832 0.000) 26.632 7.091 ( -2.991 -2.991 0.000) 4.230 7.092 ( -2.283 -2.283 0.000) 3.229 7.286 ( -1.694 -1.694 0.000) 2.395 7.294 ( 1.085 1.085 0.000) 1.535 7.376 ( -5.583 -5.583 0.000) 7.896 7.465 ( 10.612 10.612 0.000) 15.008 7.472 ( 0.431 0.431 0.000) 0.610 7.549 ( 2.870 2.870 0.000) 4.059 7.743 ( 0.500 0.500 0.000) 0.707 7.888 ( 3.118 3.118 0.000) 4.410 7.957 ( -3.716 -3.716 0.000) 5.255 8.092 ( -0.274 -0.274 0.000) 0.388 8.241 ( -8.434 -8.434 0.000) 11.927 8.259 ( 1.921 1.921 0.000) 2.717 8.548 ( 7.446 7.446 0.000) 10.530 8.594 ( 11.322 11.322 0.000) 16.012 8.618 ( 3.819 3.819 0.000) 5.401 8.712 ( -5.749 -5.749 0.000) 8.130 9.071 ( -4.108 -4.108 0.000) 5.810 9.261 ( -3.047 -3.047 0.000) 4.309 9.423 ( -6.758 -6.758 0.000) 9.558 9.462 ( 0.048 0.048 0.000) 0.068 9.556 ( 5.467 5.467 0.000) 7.732 9.753 ( -1.871 -1.871 0.000) 2.646 10.069 ( -1.971 -1.971 0.000) 2.787 10.079 ( -0.171 -0.171 0.000) 0.241 10.118 ( 3.346 3.346 0.000) 4.732 10.326 ( -7.840 -7.840 0.000) 11.088 10.408 ( -4.331 -4.331 0.000) 6.125 10.418 ( -1.849 -1.849 0.000) 2.615 10.577 ( 5.591 5.591 0.000) 7.907 10.803 ( 4.795 4.795 0.000) 6.781 10.977 ( 2.151 2.151 0.000) 3.042 11.051 ( 0.019 0.019 0.000) 0.027 11.202 ( 7.094 7.094 0.000) 10.032 12.253 ( 0.777 0.777 0.000) 1.099 12.510 ( 1.481 1.481 0.000) 2.094 12.617 ( -2.671 -2.671 0.000) 3.778 12.666 ( -5.149 -5.149 0.000) 7.281 12.681 ( -4.731 -4.731 0.000) 6.690 12.844 ( -5.606 -5.606 0.000) 7.929 12.997 ( -4.126 -4.126 0.000) 5.835 15.414 ( -3.380 -3.380 0.000) 4.780 15.720 ( -12.355 -12.355 0.000) 17.472 15.917 ( -15.493 -15.493 0.000) 21.910 16.243 ( -4.277 -4.277 0.000) 6.049 16.326 ( -13.200 -13.200 0.000) 18.667 16.329 ( -5.993 -5.993 0.000) 8.475 16.457 ( -6.602 -6.602 0.000) 9.337 16.845 ( 2.859 2.859 0.000) 4.044 17.073 ( 12.662 12.662 0.000) 17.906 17.215 ( 15.522 15.522 0.000) 21.951 17.558 ( 9.945 9.945 0.000) 14.064 18.016 ( 15.803 15.803 0.000) 22.348 18.956 ( -2.776 -2.776 0.000) 3.926 19.520 ( -6.593 -6.593 0.000) 9.324 19.955 ( -0.129 -0.129 0.000) 0.183 20.547 ( 10.393 10.393 0.000) 14.698 21.233 ( 1.747 1.747 0.000) 2.471 21.294 ( 1.214 1.214 0.000) 1.717 21.401 ( 4.136 4.136 0.000) 5.849 21.864 ( -0.334 -0.334 0.000) 0.472 21.885 ( 7.209 7.209 0.000) 10.195 22.012 ( -7.691 -7.691 0.000) 10.877 22.360 ( -5.856 -5.856 0.000) 8.281 23.575 ( -4.213 -4.213 0.000) 5.959 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 8.203 -2.525 0.388) 8.592 1.877 ( 5.435 -1.687 3.800) 6.843 1.944 ( 3.585 -0.319 -0.983) 3.731 1.984 ( 2.123 -3.647 0.686) 4.275 2.020 ( -3.197 4.470 -1.060) 5.597 2.112 ( 0.999 2.473 0.156) 2.671 2.145 ( -6.095 2.747 -2.468) 7.126 2.346 ( -1.884 -7.826 -0.687) 8.079 2.434 ( 1.084 -5.176 2.235) 5.741 2.597 ( -2.244 -1.434 3.133) 4.112 2.663 ( 2.636 -2.674 -2.309) 4.408 2.773 ( -0.233 -4.146 -0.753) 4.220 2.803 ( 2.558 -5.712 0.346) 6.268 2.903 ( 0.000 -0.319 -3.137) 3.153 2.961 ( -1.346 -2.709 -3.019) 4.274 3.041 ( -1.949 1.367 -2.211) 3.249 3.179 ( -0.815 -2.184 0.449) 2.374 3.278 ( -1.074 -0.663 0.521) 1.366 3.303 ( 0.540 -2.650 1.401) 3.046 3.426 ( -1.425 0.636 3.631) 3.952 3.441 ( 0.224 7.928 7.601) 10.986 3.495 ( 3.467 4.389 2.681) 6.202 3.533 ( 2.784 3.816 -3.490) 5.873 3.550 ( 0.279 4.365 -0.503) 4.402 3.605 ( 4.536 1.544 -0.193) 4.796 3.874 ( 2.171 14.583 0.839) 14.767 3.927 ( 3.131 6.649 8.821) 11.481 4.051 ( -2.172 4.514 4.879) 6.993 4.153 ( 0.929 11.213 -5.151) 12.375 4.342 ( -0.051 4.635 1.168) 4.780 4.373 ( -3.705 9.616 5.153) 11.521 4.475 ( 0.617 16.896 -0.315) 16.910 4.515 ( -0.580 3.355 -6.816) 7.619 4.589 ( 3.555 3.523 -9.794) 10.998 4.743 ( -5.396 0.174 -6.092) 8.140 4.777 ( 8.894 4.822 4.917) 11.249 4.819 ( -21.822 4.342 -0.425) 22.254 4.904 ( 9.983 5.182 -2.328) 11.486 5.140 ( -12.284 7.336 -6.289) 15.629 5.241 ( 9.943 4.561 -1.266) 11.012 5.440 ( 4.643 -0.756 -3.658) 5.959 5.454 ( 1.140 1.952 0.243) 2.274 5.510 ( -9.055 -0.098 3.239) 9.617 5.599 ( 5.075 -1.115 -0.991) 5.290 5.734 ( -3.466 -3.926 -1.090) 5.350 5.862 ( 0.009 2.657 1.018) 2.846 5.936 ( -0.042 -2.262 13.792) 13.976 6.368 ( 0.109 -4.395 -4.617) 6.375 6.508 ( -4.814 -11.435 -0.678) 12.426 6.613 ( 5.086 -2.172 -2.738) 6.171 6.833 ( 2.156 -0.772 -9.896) 10.158 6.959 ( 0.996 -6.073 8.011) 10.102 7.156 ( -5.510 -3.126 2.504) 6.812 7.179 ( 3.454 -12.853 -0.570) 13.321 7.238 ( 2.556 1.706 0.651) 3.141 7.412 ( -3.190 0.262 -0.294) 3.214 7.484 ( -0.384 6.050 -4.481) 7.538 7.590 ( 0.451 0.817 3.028) 3.169 7.653 ( 3.180 5.245 -0.791) 6.184 7.736 ( -2.635 1.203 -2.878) 4.083 7.798 ( 0.912 -2.348 7.538) 7.947 7.880 ( -3.866 -6.326 5.205) 9.059 7.996 ( 9.579 6.082 0.633) 11.365 8.126 ( -0.616 -0.150 0.796) 1.018 8.363 ( -3.224 5.230 -0.557) 6.169 8.483 ( 0.912 -7.997 2.096) 8.317 8.644 ( -3.236 2.607 1.601) 4.454 8.751 ( 0.318 0.814 -4.595) 4.677 8.953 ( -6.346 3.501 -3.744) 8.158 9.046 ( 0.710 -1.907 -0.515) 2.099 9.073 ( -3.370 -11.271 -0.965) 11.804 9.236 ( 2.497 -1.190 2.709) 3.871 9.283 ( -4.844 1.302 3.340) 6.026 9.604 ( -4.948 5.288 1.504) 7.396 9.702 ( 3.752 -4.792 -1.288) 6.221 9.849 ( -8.458 -0.979 -2.024) 8.752 9.904 ( 8.668 4.278 -5.413) 11.079 10.164 ( -0.667 6.472 2.592) 7.003 10.196 ( 2.942 6.540 3.271) 7.881 10.393 ( 2.301 -7.614 -3.624) 8.741 10.584 ( 3.392 1.390 -1.029) 3.808 10.796 ( 1.298 -2.526 3.027) 4.151 10.908 ( 0.156 -1.637 0.577) 1.743 11.023 ( -0.649 6.733 -1.224) 6.874 11.129 ( 0.362 -4.092 0.193) 4.113 11.624 ( 3.811 4.767 0.118) 6.104 12.108 ( -4.305 -0.384 -3.074) 5.304 12.341 ( -0.206 -2.383 2.357) 3.358 12.477 ( -6.295 -1.893 2.397) 6.997 12.493 ( -1.115 -2.574 0.019) 2.805 12.604 ( 3.434 -3.001 -2.260) 5.090 12.684 ( 2.647 -5.007 -0.754) 5.714 12.968 ( 0.304 -8.315 0.718) 8.351 15.328 ( -1.843 -9.515 -0.168) 9.693 15.393 ( -1.552 -12.045 1.673) 12.259 15.456 ( 4.786 -13.858 -1.243) 14.713 16.122 ( -0.043 -0.425 -1.357) 1.423 16.230 ( 0.900 -11.158 1.255) 11.265 16.275 ( -0.388 -12.005 -0.331) 12.016 16.297 ( -0.073 -12.888 0.040) 12.888 16.881 ( 0.564 7.107 0.210) 7.132 17.247 ( 0.422 29.985 -1.128) 30.009 17.350 ( -1.391 28.613 0.312) 28.649 17.959 ( 0.698 0.010 0.448) 0.829 18.259 ( -1.177 16.197 0.629) 16.252 18.795 ( -6.364 -1.282 4.596) 7.954 19.400 ( 4.946 -2.194 -8.897) 10.413 19.996 ( -0.278 -1.961 2.452) 3.152 21.009 ( 4.077 4.840 0.854) 6.386 21.225 ( -0.071 -6.869 -0.063) 6.869 21.396 ( -2.604 -3.226 -3.729) 5.576 21.575 ( 0.609 3.179 0.642) 3.300 21.668 ( -3.351 0.461 3.418) 4.808 21.836 ( -0.021 0.491 -0.710) 0.864 21.955 ( -0.703 -3.990 -3.585) 5.409 22.387 ( 2.213 1.114 5.566) 6.093 23.394 ( 0.176 -5.135 -1.406) 5.327 ======================= Grid point 5 (5/32) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -11.967 11.967 -19.787) 26.037 1.198 ( -16.220 16.220 -19.690) 30.230 1.907 ( -19.349 19.349 -20.398) 34.130 2.054 ( 3.696 -3.696 -0.126) 5.228 2.132 ( 1.973 -1.973 -0.867) 2.922 2.212 ( -0.220 0.220 3.069) 3.084 2.220 ( -0.501 0.501 -3.562) 3.631 2.513 ( 3.858 -3.858 3.287) 6.370 2.558 ( 1.556 -1.556 0.876) 2.369 2.591 ( 6.890 -6.890 0.491) 9.756 2.691 ( 0.864 -0.864 -2.329) 2.630 2.788 ( 2.996 -2.996 -1.892) 4.640 2.819 ( 2.001 -2.001 0.609) 2.895 2.865 ( -0.532 0.532 -1.329) 1.527 3.021 ( -1.556 1.556 1.676) 2.767 3.067 ( -3.582 3.582 -0.310) 5.076 3.118 ( 0.251 -0.251 4.180) 4.195 3.154 ( -3.076 3.076 -1.514) 4.606 3.262 ( -0.020 0.020 1.998) 1.998 3.265 ( -21.128 21.128 -2.583) 29.991 3.297 ( -7.297 7.297 -11.098) 15.154 3.333 ( -8.886 8.886 -9.619) 15.825 3.339 ( -0.645 0.645 0.836) 1.238 3.399 ( -0.425 0.425 -3.047) 3.105 3.424 ( -4.101 4.101 1.453) 5.980 3.553 ( -3.042 3.042 -5.425) 6.924 3.569 ( 1.796 -1.796 -3.096) 4.004 3.713 ( -5.286 5.286 0.828) 7.521 3.894 ( -1.370 1.370 -7.422) 7.671 4.101 ( -7.909 7.909 10.987) 15.679 4.121 ( -10.065 10.065 4.793) 15.019 4.241 ( -7.484 7.484 -0.144) 10.585 4.407 ( -2.766 2.766 -4.095) 5.664 4.458 ( -12.132 12.132 1.129) 17.194 4.483 ( -10.564 10.564 6.328) 16.225 4.570 ( -3.387 3.387 5.566) 7.343 4.689 ( -4.713 4.713 13.876) 15.394 4.739 ( -0.382 0.382 6.394) 6.417 4.850 ( -8.885 8.885 -0.502) 12.575 4.973 ( -8.094 8.094 3.300) 11.913 5.222 ( -2.480 2.480 27.825) 28.045 5.244 ( -1.154 1.154 -15.245) 15.332 5.831 ( 4.751 -4.751 -12.893) 14.539 5.843 ( 4.861 -4.861 -14.179) 15.758 6.217 ( 11.975 -11.975 2.943) 17.189 6.283 ( 6.126 -6.126 3.026) 9.176 6.332 ( 4.686 -4.686 2.907) 7.236 6.364 ( 2.267 -2.267 -6.613) 7.349 6.668 ( 13.122 -13.122 -0.209) 18.559 6.733 ( 0.798 -0.798 1.199) 1.646 6.916 ( 3.743 -3.743 7.209) 8.944 7.103 ( 5.268 -5.268 -2.656) 7.909 7.118 ( 12.994 -12.994 -3.060) 18.629 7.250 ( -0.839 0.839 2.001) 2.326 7.345 ( 0.513 -0.513 2.817) 2.908 7.365 ( 0.050 -0.050 -6.146) 6.146 7.505 ( -6.834 6.834 -0.433) 9.674 7.559 ( -1.378 1.378 -5.649) 5.975 7.616 ( -2.133 2.133 -5.097) 5.923 7.705 ( -1.895 1.895 2.983) 4.010 7.749 ( 0.602 -0.602 6.045) 6.105 8.116 ( -1.898 1.898 -6.783) 7.295 8.138 ( -1.427 1.427 0.873) 2.199 8.188 ( -6.430 6.430 2.034) 9.318 8.209 ( 9.350 -9.350 2.408) 13.440 8.510 ( 4.804 -4.804 7.340) 10.001 8.514 ( -7.474 7.474 3.544) 11.149 8.626 ( -6.302 6.302 -0.970) 8.965 8.717 ( -4.854 4.854 4.128) 8.010 8.837 ( -2.725 2.725 19.594) 19.969 9.207 ( 2.911 -2.911 11.955) 12.644 9.256 ( 1.413 -1.413 4.729) 5.134 9.406 ( 1.788 -1.788 -1.074) 2.748 9.634 ( -2.095 2.095 -0.535) 3.011 9.846 ( 8.831 -8.831 -8.472) 15.091 10.058 ( 5.138 -5.138 5.619) 9.185 10.170 ( 0.536 -0.536 -2.681) 2.786 10.195 ( 1.500 -1.500 -8.658) 8.914 10.301 ( 5.266 -5.266 -1.856) 7.675 10.390 ( -3.200 3.200 -5.110) 6.826 10.536 ( 5.353 -5.353 -5.242) 9.208 10.635 ( -4.413 4.413 -4.811) 7.880 10.831 ( -4.000 4.000 -2.321) 6.114 10.999 ( -1.328 1.328 -1.381) 2.331 11.034 ( -0.318 0.318 1.469) 1.536 11.221 ( -7.707 7.707 -2.433) 11.168 12.292 ( 0.506 -0.506 -2.629) 2.725 12.449 ( -0.311 0.311 5.508) 5.525 12.479 ( 3.504 -3.504 7.178) 8.722 12.564 ( 1.554 -1.554 8.285) 8.571 12.818 ( 5.096 -5.096 -1.584) 7.379 12.825 ( 3.491 -3.491 -7.739) 9.180 13.059 ( 6.212 -6.212 -1.438) 8.902 15.453 ( 5.333 -5.333 -3.282) 8.225 15.741 ( 11.771 -11.771 -2.355) 16.812 15.959 ( 17.874 -17.874 -3.025) 25.458 16.282 ( 6.086 -6.086 -2.853) 9.067 16.296 ( 8.503 -8.503 2.589) 12.301 16.333 ( 9.830 -9.830 0.120) 13.903 16.472 ( 7.398 -7.398 -1.532) 10.574 16.865 ( -2.673 2.673 -1.922) 4.241 17.064 ( -12.889 12.889 0.856) 18.247 17.216 ( -15.586 15.586 -0.105) 22.042 17.499 ( -11.615 11.615 4.231) 16.962 18.020 ( -15.853 15.853 -0.373) 22.422 18.702 ( -10.074 10.074 33.008) 35.952 19.231 ( -1.674 1.674 -10.279) 10.548 20.168 ( 5.248 -5.248 -2.985) 8.000 20.767 ( -0.588 0.588 -14.650) 14.674 21.185 ( -4.252 4.252 4.905) 7.760 21.280 ( 1.678 -1.678 0.499) 2.424 21.412 ( -4.120 4.120 -0.802) 5.882 21.643 ( -6.762 6.762 7.620) 12.228 22.002 ( 2.106 -2.106 2.316) 3.773 22.037 ( 7.298 -7.298 -1.951) 10.504 22.474 ( 3.626 -3.626 -6.489) 8.271 23.566 ( 5.067 -5.067 -0.683) 7.198 ======================= Grid point 6 (6/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 12.457 12.457 0.000) 17.618 1.695 ( 12.573 12.573 0.000) 17.781 1.886 ( -2.655 -2.655 0.000) 3.755 1.980 ( -1.295 -1.295 0.000) 1.831 2.084 ( -1.221 -1.221 0.000) 1.727 2.222 ( -3.810 -3.810 0.000) 5.387 2.229 ( -1.266 -1.266 0.000) 1.791 2.272 ( -9.004 -9.004 0.000) 12.733 2.438 ( -0.759 -0.759 0.000) 1.074 2.535 ( -0.290 -0.290 0.000) 0.410 2.614 ( -2.230 -2.230 0.000) 3.154 2.618 ( -2.269 -2.269 0.000) 3.209 2.748 ( -2.265 -2.265 0.000) 3.203 2.955 ( -0.532 -0.532 0.000) 0.752 3.066 ( -3.843 -3.843 0.000) 5.435 3.118 ( -4.342 -4.342 0.000) 6.140 3.141 ( 1.727 1.727 0.000) 2.442 3.268 ( 0.298 0.298 0.000) 0.422 3.285 ( 1.421 1.421 0.000) 2.010 3.311 ( -0.648 -0.648 0.000) 0.916 3.409 ( 0.441 0.441 0.000) 0.624 3.497 ( 11.486 11.486 0.000) 16.244 3.593 ( 3.684 3.684 0.000) 5.211 3.622 ( 6.345 6.345 0.000) 8.974 3.636 ( 7.599 7.599 0.000) 10.746 3.750 ( 15.355 15.355 0.000) 21.715 3.838 ( 2.544 2.544 0.000) 3.598 3.962 ( 6.465 6.465 0.000) 9.143 4.288 ( 13.934 13.934 0.000) 19.706 4.439 ( -1.551 -1.551 0.000) 2.193 4.480 ( -8.086 -8.086 0.000) 11.436 4.558 ( 14.470 14.470 0.000) 20.463 4.628 ( 9.473 9.473 0.000) 13.397 4.660 ( 1.513 1.513 0.000) 2.139 4.738 ( 11.658 11.658 0.000) 16.487 4.961 ( 9.582 9.582 0.000) 13.551 5.017 ( 4.162 4.162 0.000) 5.886 5.084 ( 3.506 3.506 0.000) 4.959 5.183 ( 11.250 11.250 0.000) 15.910 5.273 ( -6.861 -6.861 0.000) 9.703 5.346 ( 12.153 12.153 0.000) 17.187 5.610 ( 4.273 4.273 0.000) 6.042 5.610 ( 9.200 9.200 0.000) 13.010 5.671 ( -9.673 -9.673 0.000) 13.679 5.821 ( 1.451 1.451 0.000) 2.051 5.908 ( -11.600 -11.600 0.000) 16.405 6.084 ( -9.995 -9.995 0.000) 14.135 6.293 ( -17.074 -17.074 0.000) 24.147 6.357 ( 6.047 6.047 0.000) 8.552 6.410 ( 4.956 4.956 0.000) 7.008 6.732 ( -2.407 -2.407 0.000) 3.405 6.897 ( -6.267 -6.267 0.000) 8.863 6.917 ( -4.759 -4.759 0.000) 6.730 7.166 ( -3.637 -3.637 0.000) 5.144 7.322 ( 3.675 3.675 0.000) 5.197 7.361 ( 0.418 0.418 0.000) 0.591 7.504 ( 0.880 0.880 0.000) 1.245 7.692 ( -6.329 -6.329 0.000) 8.950 7.709 ( 1.796 1.796 0.000) 2.540 7.774 ( -7.603 -7.603 0.000) 10.753 7.788 ( 1.232 1.232 0.000) 1.742 7.919 ( 0.305 0.305 0.000) 0.432 8.010 ( -3.405 -3.405 0.000) 4.815 8.040 ( 6.652 6.652 0.000) 9.408 8.158 ( -6.117 -6.117 0.000) 8.651 8.494 ( 0.676 0.676 0.000) 0.956 8.661 ( -0.503 -0.503 0.000) 0.712 8.865 ( 7.068 7.068 0.000) 9.995 8.941 ( -13.311 -13.311 0.000) 18.825 8.985 ( 0.591 0.591 0.000) 0.836 9.084 ( 5.623 5.623 0.000) 7.952 9.133 ( -2.493 -2.493 0.000) 3.525 9.487 ( 1.191 1.191 0.000) 1.685 9.605 ( -3.154 -3.154 0.000) 4.461 9.876 ( -3.995 -3.995 0.000) 5.650 9.877 ( -11.448 -11.448 0.000) 16.190 9.949 ( 10.764 10.764 0.000) 15.222 10.231 ( 3.363 3.363 0.000) 4.757 10.243 ( 3.971 3.971 0.000) 5.616 10.292 ( -4.184 -4.184 0.000) 5.918 10.443 ( 3.073 3.073 0.000) 4.346 10.748 ( 0.232 0.232 0.000) 0.328 10.908 ( 0.546 0.546 0.000) 0.772 10.993 ( -1.084 -1.084 0.000) 1.533 11.112 ( 4.155 4.155 0.000) 5.876 11.576 ( 10.752 10.752 0.000) 15.206 12.272 ( -0.349 -0.349 0.000) 0.494 12.414 ( -6.987 -6.987 0.000) 9.881 12.426 ( -7.058 -7.058 0.000) 9.982 12.504 ( -2.410 -2.410 0.000) 3.409 12.541 ( -8.335 -8.335 0.000) 11.787 12.547 ( -0.027 -0.027 0.000) 0.038 12.831 ( -2.852 -2.852 0.000) 4.034 15.175 ( -6.139 -6.139 0.000) 8.681 15.267 ( -13.187 -13.187 0.000) 18.650 15.294 ( -8.706 -8.706 0.000) 12.312 16.055 ( -1.306 -1.306 0.000) 1.847 16.147 ( -3.015 -3.015 0.000) 4.265 16.174 ( -0.772 -0.772 0.000) 1.092 16.198 ( -5.449 -5.449 0.000) 7.706 16.940 ( 1.921 1.921 0.000) 2.716 17.636 ( 13.859 13.859 0.000) 19.599 17.751 ( 9.914 9.914 0.000) 14.021 17.850 ( 4.542 4.542 0.000) 6.424 18.536 ( 9.284 9.284 0.000) 13.129 18.823 ( -3.080 -3.080 0.000) 4.356 19.360 ( -1.732 -1.732 0.000) 2.450 19.950 ( -0.109 -0.109 0.000) 0.154 20.895 ( 6.539 6.539 0.000) 9.248 21.137 ( -3.005 -3.005 0.000) 4.250 21.517 ( 5.692 5.692 0.000) 8.050 21.599 ( -11.279 -11.279 0.000) 15.952 21.608 ( 5.352 5.352 0.000) 7.569 21.866 ( 0.189 0.189 0.000) 0.268 22.066 ( -7.452 -7.452 0.000) 10.539 22.200 ( 6.961 6.961 0.000) 9.844 23.366 ( -5.266 -5.266 0.000) 7.447 ======================= Grid point 7 (7/32) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -5.221 5.221 -11.712) 13.845 1.885 ( 4.630 -4.630 -1.181) 6.654 1.906 ( 2.850 -2.850 1.373) 4.258 1.960 ( -3.864 3.864 -5.414) 7.693 2.092 ( 0.341 -0.341 6.721) 6.738 2.125 ( -1.214 1.214 -0.721) 1.862 2.228 ( 8.601 -8.601 1.689) 12.281 2.310 ( 2.483 -2.483 3.550) 4.993 2.338 ( 3.128 -3.128 -3.392) 5.575 2.515 ( 1.130 -1.130 1.663) 2.306 2.676 ( 4.891 -4.891 -2.327) 7.298 2.677 ( 3.075 -3.075 -2.885) 5.219 2.780 ( 1.631 -1.631 -0.474) 2.354 2.879 ( 0.628 -0.628 1.075) 1.395 2.949 ( -0.281 0.281 -1.302) 1.361 3.008 ( 0.968 -0.968 1.412) 1.967 3.130 ( 2.466 -2.466 0.995) 3.626 3.217 ( -1.263 1.263 0.625) 1.892 3.289 ( 1.413 -1.413 -1.230) 2.346 3.405 ( -1.195 1.195 6.348) 6.569 3.501 ( -5.541 5.541 3.985) 8.792 3.525 ( -3.636 3.636 -0.083) 5.142 3.614 ( -2.380 2.380 -2.865) 4.420 3.643 ( -0.605 0.605 -5.597) 5.662 3.787 ( -2.358 2.358 -0.495) 3.371 3.825 ( -6.743 6.743 -3.322) 10.098 4.095 ( -4.274 4.274 2.294) 6.465 4.221 ( -7.222 7.222 0.471) 10.225 4.313 ( -2.099 2.099 11.907) 12.272 4.339 ( -15.645 15.645 -2.363) 22.251 4.426 ( -9.748 9.748 0.562) 13.797 4.459 ( -0.757 0.757 -1.467) 1.816 4.533 ( -12.049 12.049 0.005) 17.040 4.691 ( -7.794 7.794 -8.572) 13.963 4.753 ( -11.129 11.129 3.898) 16.215 4.800 ( -0.089 0.089 -17.160) 17.161 4.887 ( -8.515 8.515 8.516) 14.750 4.942 ( -13.417 13.417 1.083) 19.005 5.154 ( -9.401 9.401 -2.909) 13.610 5.288 ( -6.069 6.069 1.232) 8.671 5.371 ( -8.679 8.679 1.206) 12.334 5.557 ( -5.542 5.542 -0.044) 7.838 5.601 ( 8.707 -8.707 9.000) 15.252 5.624 ( 4.269 -4.269 -0.777) 6.086 5.849 ( 1.230 -1.230 -0.958) 1.986 5.929 ( 9.305 -9.305 -8.515) 15.674 6.021 ( 12.138 -12.138 1.441) 17.226 6.119 ( 10.183 -10.183 1.165) 14.447 6.282 ( -8.633 8.633 4.449) 12.994 6.692 ( 4.694 -4.694 -2.898) 7.243 6.831 ( 3.187 -3.187 0.364) 4.522 6.928 ( -0.349 0.349 -11.364) 11.374 6.972 ( 6.017 -6.017 -3.472) 9.191 7.001 ( 8.337 -8.337 8.253) 14.392 7.259 ( 1.007 -1.007 -1.664) 2.190 7.461 ( -1.123 1.123 5.611) 5.831 7.563 ( -1.489 1.489 9.063) 9.304 7.629 ( -0.121 0.121 4.596) 4.600 7.732 ( -1.819 1.819 -3.409) 4.271 7.750 ( -2.743 2.743 -6.861) 7.882 7.871 ( 12.645 -12.645 -1.542) 17.949 7.911 ( -2.421 2.421 2.909) 4.493 8.011 ( 4.259 -4.259 -8.324) 10.275 8.144 ( 1.006 -1.006 3.243) 3.541 8.185 ( 5.439 -5.439 -0.871) 7.741 8.554 ( -6.849 6.849 6.226) 11.514 8.568 ( -2.937 2.937 5.998) 7.296 8.817 ( -3.049 3.049 -5.914) 7.319 8.835 ( -4.868 4.868 7.672) 10.308 8.881 ( 1.059 -1.059 0.723) 1.663 8.957 ( -7.314 7.314 -0.595) 10.361 9.190 ( -2.286 2.286 4.063) 5.193 9.457 ( 1.620 -1.620 3.620) 4.285 9.592 ( 2.988 -2.988 1.147) 4.378 9.619 ( 4.872 -4.872 -0.673) 6.923 9.754 ( -3.073 3.073 1.718) 4.674 10.104 ( 1.003 -1.003 -4.322) 4.549 10.298 ( 3.638 -3.638 -7.278) 8.913 10.319 ( -1.693 1.693 -0.132) 2.399 10.377 ( 2.328 -2.328 -2.160) 3.937 10.637 ( -0.915 0.915 -3.730) 3.949 10.654 ( 4.853 -4.853 4.182) 8.037 10.978 ( -0.145 0.145 -1.588) 1.602 10.985 ( 1.396 -1.396 1.574) 2.526 11.132 ( -4.572 4.572 -1.092) 6.557 11.659 ( -9.379 9.379 -3.816) 13.802 12.208 ( 4.074 -4.074 2.627) 6.332 12.249 ( 2.501 -2.501 1.965) 4.046 12.304 ( 0.066 -0.066 0.990) 0.994 12.471 ( -0.204 0.204 4.525) 4.534 12.553 ( 7.653 -7.653 -2.292) 11.063 12.781 ( 6.680 -6.680 2.776) 9.847 12.807 ( 3.565 -3.565 -5.463) 7.434 15.144 ( 6.971 -6.971 0.969) 9.906 15.317 ( 13.520 -13.520 -1.395) 19.171 15.327 ( 10.523 -10.523 -0.928) 14.911 16.094 ( 1.395 -1.395 -1.148) 2.282 16.145 ( 2.363 -2.363 0.553) 3.388 16.151 ( 1.059 -1.059 -0.218) 1.514 16.188 ( 5.998 -5.998 0.536) 8.499 16.964 ( -0.812 0.812 -0.839) 1.422 17.623 ( -13.910 13.910 0.298) 19.673 17.761 ( -10.066 10.066 -0.241) 14.237 17.829 ( -6.190 6.190 0.246) 8.758 18.554 ( -9.371 9.371 -0.560) 13.264 18.582 ( -7.009 7.009 10.572) 14.492 19.430 ( 4.202 -4.202 -9.987) 11.622 19.978 ( 2.349 -2.349 2.136) 3.949 21.135 ( 2.762 -2.762 0.291) 3.917 21.146 ( -3.927 3.927 -10.582) 11.951 21.224 ( 1.376 -1.376 5.362) 5.704 21.565 ( -4.128 4.128 6.104) 8.447 21.763 ( -3.447 3.447 2.034) 5.283 21.779 ( 4.574 -4.574 -2.206) 6.835 21.909 ( 0.414 -0.414 -1.755) 1.850 22.439 ( 0.820 -0.820 2.355) 2.626 23.340 ( 5.784 -5.784 -1.441) 8.306 ======================= Grid point 9 (8/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.860 ( -0.000 -0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 4.007 ( -0.000 -0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 5.288 ( -0.000 -0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.553 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.716 ( 0.000 0.000 0.000) 0.000 5.719 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.437 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 7.121 ( -0.000 -0.000 0.000) 0.000 7.272 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.507 ( 0.000 0.000 0.000) 0.000 7.524 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.748 ( -0.000 -0.000 0.000) 0.000 7.813 ( 0.000 0.000 0.000) 0.000 7.822 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 7.982 ( 0.000 0.000 0.000) 0.000 8.176 ( 0.000 0.000 0.000) 0.000 8.610 ( 0.000 0.000 0.000) 0.000 8.625 ( 0.000 0.000 0.000) 0.000 8.761 ( 0.000 0.000 0.000) 0.000 8.951 ( -0.000 -0.000 0.000) 0.000 8.994 ( 0.000 0.000 0.000) 0.000 9.090 ( 0.000 0.000 0.000) 0.000 9.131 ( 0.000 0.000 0.000) 0.000 9.527 ( 0.000 0.000 0.000) 0.000 9.528 ( 0.000 0.000 0.000) 0.000 9.541 ( 0.000 0.000 0.000) 0.000 9.871 ( 0.000 0.000 0.000) 0.000 10.169 ( 0.000 0.000 0.000) 0.000 10.253 ( 0.000 0.000 0.000) 0.000 10.342 ( 0.000 0.000 0.000) 0.000 10.370 ( -0.000 -0.000 0.000) 0.000 10.472 ( 0.000 0.000 0.000) 0.000 10.665 ( -0.000 -0.000 0.000) 0.000 10.902 ( 0.000 0.000 0.000) 0.000 10.957 ( 0.000 0.000 0.000) 0.000 11.252 ( 0.000 0.000 0.000) 0.000 11.970 ( -0.000 -0.000 0.000) 0.000 12.098 ( 0.000 0.000 0.000) 0.000 12.240 ( 0.000 0.000 0.000) 0.000 12.244 ( 0.000 0.000 0.000) 0.000 12.355 ( 0.000 0.000 0.000) 0.000 12.452 ( 0.000 0.000 0.000) 0.000 12.540 ( 0.000 0.000 0.000) 0.000 12.785 ( 0.000 0.000 0.000) 0.000 14.986 ( 0.000 0.000 0.000) 0.000 15.043 ( 0.000 0.000 0.000) 0.000 15.102 ( 0.000 0.000 0.000) 0.000 16.051 ( 0.000 0.000 0.000) 0.000 16.078 ( 0.000 0.000 0.000) 0.000 16.086 ( 0.000 0.000 0.000) 0.000 16.159 ( 0.000 0.000 0.000) 0.000 16.984 ( 0.000 0.000 0.000) 0.000 17.939 ( 0.000 0.000 0.000) 0.000 17.958 ( 0.000 0.000 0.000) 0.000 17.974 ( 0.000 0.000 0.000) 0.000 18.729 ( 0.000 0.000 0.000) 0.000 18.755 ( 0.000 0.000 0.000) 0.000 19.333 ( 0.000 0.000 0.000) 0.000 19.948 ( 0.000 0.000 0.000) 0.000 21.044 ( 0.000 0.000 0.000) 0.000 21.067 ( 0.000 0.000 0.000) 0.000 21.315 ( 0.000 0.000 0.000) 0.000 21.644 ( 0.000 0.000 0.000) 0.000 21.755 ( 0.000 0.000 0.000) 0.000 21.806 ( 0.000 0.000 0.000) 0.000 21.929 ( 0.000 0.000 0.000) 0.000 22.354 ( 0.000 0.000 0.000) 0.000 23.240 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (9/32) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -32.544 -0.000 0.000) 32.544 0.683 ( -32.791 -0.000 0.000) 32.791 1.142 ( -52.036 -0.000 0.000) 52.036 2.103 ( 3.634 0.000 -0.000) 3.634 2.160 ( 6.580 0.000 -0.000) 6.580 2.209 ( 1.042 0.000 -0.000) 1.042 2.234 ( -0.678 -0.000 0.000) 0.678 2.534 ( 9.126 0.000 -0.000) 9.126 2.612 ( 1.199 0.000 -0.000) 1.199 2.682 ( 0.288 0.000 -0.000) 0.288 2.705 ( 5.855 0.000 -0.000) 5.855 2.807 ( -2.192 -0.000 0.000) 2.192 2.840 ( 7.407 0.000 -0.000) 7.407 2.876 ( -3.521 -0.000 0.000) 3.521 2.908 ( 0.300 0.000 -0.000) 0.300 2.964 ( -30.885 -0.000 0.000) 30.885 2.978 ( -20.762 -0.000 0.000) 20.762 3.012 ( -1.769 -0.000 0.000) 1.769 3.092 ( -5.577 -0.000 0.000) 5.577 3.181 ( -2.245 -0.000 0.000) 2.245 3.283 ( -0.361 -0.000 0.000) 0.361 3.303 ( -2.211 -0.000 0.000) 2.211 3.396 ( 3.693 0.000 -0.000) 3.693 3.434 ( -0.413 -0.000 0.000) 0.413 3.439 ( -0.417 -0.000 0.000) 0.417 3.468 ( -0.530 -0.000 0.000) 0.530 3.497 ( -5.470 -0.000 0.000) 5.470 3.648 ( -0.535 -0.000 0.000) 0.535 3.777 ( -0.414 -0.000 0.000) 0.414 3.966 ( -1.215 -0.000 0.000) 1.215 4.139 ( 3.829 0.000 -0.000) 3.829 4.157 ( -8.405 -0.000 0.000) 8.405 4.201 ( -11.403 -0.000 0.000) 11.403 4.469 ( -18.894 -0.000 0.000) 18.894 4.511 ( -25.996 -0.000 0.000) 25.996 4.585 ( -7.511 -0.000 0.000) 7.511 4.605 ( -0.403 -0.000 0.000) 0.403 4.787 ( 3.426 0.000 -0.000) 3.426 5.046 ( -2.030 -0.000 0.000) 2.030 5.058 ( 0.350 0.000 -0.000) 0.350 5.106 ( -9.643 -0.000 0.000) 9.643 5.554 ( 3.215 0.000 -0.000) 3.215 5.584 ( 1.405 0.000 -0.000) 1.405 5.651 ( -2.514 -0.000 0.000) 2.514 6.137 ( -6.210 -0.000 0.000) 6.210 6.328 ( 22.502 0.000 -0.000) 22.502 6.352 ( 6.249 0.000 -0.000) 6.249 6.488 ( 6.121 0.000 -0.000) 6.121 6.787 ( 2.146 0.000 -0.000) 2.146 6.925 ( 18.832 0.000 -0.000) 18.832 6.942 ( 8.002 0.000 -0.000) 8.002 7.207 ( -3.969 -0.000 0.000) 3.969 7.228 ( -7.188 -0.000 0.000) 7.188 7.292 ( 15.890 0.000 -0.000) 15.890 7.328 ( 3.457 0.000 -0.000) 3.457 7.394 ( 7.410 0.000 -0.000) 7.410 7.420 ( -4.036 -0.000 0.000) 4.036 7.460 ( -1.023 -0.000 0.000) 1.023 7.649 ( 0.718 0.000 -0.000) 0.718 7.657 ( 1.562 0.000 -0.000) 1.562 7.833 ( -2.066 -0.000 0.000) 2.066 8.003 ( 8.936 0.000 -0.000) 8.936 8.041 ( -1.013 -0.000 0.000) 1.013 8.225 ( -6.370 -0.000 0.000) 6.370 8.314 ( -7.618 -0.000 0.000) 7.618 8.447 ( -14.376 -0.000 0.000) 14.376 8.525 ( -5.794 -0.000 0.000) 5.794 8.581 ( -3.546 -0.000 0.000) 3.546 8.619 ( 19.210 0.000 -0.000) 19.210 9.289 ( 4.425 0.000 -0.000) 4.425 9.332 ( -4.359 -0.000 0.000) 4.359 9.414 ( 3.410 0.000 -0.000) 3.410 9.443 ( 0.203 0.000 -0.000) 0.203 9.531 ( -6.214 -0.000 0.000) 6.214 9.762 ( 3.551 0.000 -0.000) 3.551 10.043 ( 3.615 0.000 -0.000) 3.615 10.082 ( -4.445 -0.000 0.000) 4.445 10.104 ( 6.136 0.000 -0.000) 6.136 10.409 ( 8.489 0.000 -0.000) 8.489 10.464 ( -1.359 -0.000 0.000) 1.359 10.469 ( 10.110 0.000 -0.000) 10.110 10.491 ( -3.962 -0.000 0.000) 3.962 10.733 ( -8.051 -0.000 0.000) 8.051 10.966 ( -6.703 -0.000 0.000) 6.703 11.047 ( 0.537 0.000 -0.000) 0.537 11.132 ( -7.685 -0.000 0.000) 7.685 12.257 ( -2.024 -0.000 0.000) 2.024 12.482 ( -0.980 -0.000 0.000) 0.980 12.631 ( 4.361 0.000 -0.000) 4.361 12.689 ( 8.562 0.000 -0.000) 8.562 12.761 ( 1.695 0.000 -0.000) 1.695 12.905 ( 5.083 0.000 -0.000) 5.083 13.073 ( 1.339 0.000 -0.000) 1.339 15.479 ( -1.939 -0.000 0.000) 1.939 15.932 ( 17.431 0.000 -0.000) 17.431 16.057 ( 13.080 0.000 -0.000) 13.080 16.276 ( 11.844 0.000 -0.000) 11.844 16.574 ( 2.999 0.000 -0.000) 2.999 16.600 ( -0.943 -0.000 0.000) 0.943 16.679 ( 0.486 0.000 -0.000) 0.486 16.707 ( 5.265 0.000 -0.000) 5.265 16.761 ( -0.473 -0.000 0.000) 0.473 16.855 ( 0.507 0.000 -0.000) 0.507 17.462 ( -18.656 -0.000 0.000) 18.656 17.697 ( -15.807 -0.000 0.000) 15.807 18.983 ( 3.098 0.000 -0.000) 3.098 19.645 ( 7.386 0.000 -0.000) 7.386 19.957 ( 0.145 0.000 -0.000) 0.145 20.430 ( -15.798 -0.000 0.000) 15.798 21.206 ( -5.901 -0.000 0.000) 5.901 21.327 ( 0.057 0.000 -0.000) 0.057 21.364 ( -5.403 -0.000 0.000) 5.403 21.806 ( -7.429 -0.000 0.000) 7.429 21.863 ( 1.122 0.000 -0.000) 1.122 22.094 ( 6.913 0.000 -0.000) 6.913 22.420 ( 6.261 0.000 -0.000) 6.261 23.620 ( 4.095 0.000 -0.000) 4.095 ======================= Grid point 20 (10/32) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 21.984 -0.000 22.406) 31.390 0.967 ( 21.242 -0.000 22.153) 30.692 1.601 ( 31.374 -0.000 37.629) 48.993 2.104 ( -3.963 -0.000 -0.206) 3.968 2.159 ( -5.786 -0.000 -0.094) 5.787 2.191 ( -0.746 0.000 -1.823) 1.970 2.233 ( 0.875 0.000 -0.257) 0.912 2.514 ( -8.309 -0.000 -2.059) 8.560 2.622 ( 0.811 0.000 -3.734) 3.821 2.681 ( -4.589 -0.000 1.715) 4.899 2.700 ( -3.225 -0.000 0.972) 3.369 2.819 ( -0.064 -0.000 0.547) 0.551 2.822 ( -2.454 -0.000 1.110) 2.694 2.870 ( 1.788 -0.000 0.821) 1.968 2.987 ( 7.329 -0.000 3.842) 8.275 2.990 ( 3.422 0.000 0.231) 3.430 3.013 ( 23.372 0.000 3.987) 23.710 3.119 ( 0.340 -0.000 2.595) 2.617 3.171 ( 5.593 -0.000 10.839) 12.197 3.207 ( 2.552 0.000 -5.697) 6.243 3.257 ( 0.992 0.000 -2.358) 2.559 3.282 ( 13.716 -0.000 10.523) 17.288 3.355 ( -1.950 0.000 -3.270) 3.807 3.395 ( 3.201 0.000 -3.568) 4.793 3.407 ( 0.271 -0.000 2.649) 2.663 3.502 ( 3.407 0.000 0.104) 3.408 3.575 ( 2.635 -0.000 6.729) 7.226 3.667 ( -0.102 -0.000 1.160) 1.164 3.897 ( -0.860 0.000 -6.205) 6.265 3.912 ( 4.996 -0.000 2.596) 5.630 4.123 ( 3.844 0.000 0.446) 3.870 4.123 ( 5.947 0.000 -7.476) 9.553 4.188 ( 5.589 0.000 1.098) 5.696 4.343 ( 15.070 0.000 0.913) 15.098 4.488 ( 11.909 0.000 -1.668) 12.025 4.560 ( 1.055 0.000 -7.625) 7.698 4.593 ( 3.700 0.000 -7.004) 7.921 4.756 ( 4.035 0.000 -8.935) 9.803 4.767 ( 3.663 0.000 -9.811) 10.472 4.896 ( 14.428 0.000 -2.626) 14.665 5.206 ( 5.812 0.000 -25.307) 25.965 5.258 ( 0.364 -0.000 15.769) 15.773 5.853 ( -8.356 -0.000 14.595) 16.818 5.918 ( -2.610 -0.000 16.799) 17.001 6.302 ( -7.920 -0.000 0.077) 7.921 6.313 ( -17.856 -0.000 -3.905) 18.278 6.394 ( 0.195 -0.000 6.974) 6.977 6.439 ( -3.416 0.000 -5.100) 6.138 6.714 ( -5.148 0.000 -2.526) 5.735 6.814 ( -0.322 0.000 -2.465) 2.486 6.934 ( -18.388 -0.000 0.869) 18.409 7.222 ( 1.770 -0.000 1.366) 2.236 7.230 ( 2.895 -0.000 1.954) 3.493 7.268 ( -2.702 0.000 -4.116) 4.924 7.315 ( -17.969 -0.000 1.108) 18.003 7.377 ( 5.617 0.000 1.244) 5.753 7.441 ( 6.238 -0.000 3.113) 6.971 7.541 ( 1.387 -0.000 4.564) 4.770 7.609 ( -1.289 0.000 -2.620) 2.920 7.634 ( -2.813 0.000 -1.040) 2.999 7.797 ( 1.701 0.000 -3.164) 3.592 8.017 ( 9.947 0.000 -10.140) 14.204 8.121 ( 0.360 -0.000 6.307) 6.317 8.141 ( 1.015 -0.000 6.769) 6.845 8.338 ( -2.097 0.000 -4.807) 5.244 8.416 ( 13.118 0.000 -2.250) 13.309 8.507 ( 4.489 0.000 -1.883) 4.868 8.607 ( -10.055 0.000 -9.532) 13.856 8.611 ( 5.137 -0.000 2.854) 5.877 8.844 ( 4.063 0.000 -27.261) 27.562 9.232 ( -0.843 0.000 -12.302) 12.331 9.287 ( 1.975 0.000 -10.138) 10.329 9.472 ( -5.556 -0.000 3.885) 6.779 9.565 ( 2.129 -0.000 1.600) 2.663 9.969 ( -9.589 -0.000 11.932) 15.308 10.125 ( -5.277 -0.000 1.411) 5.463 10.162 ( -7.358 -0.000 4.635) 8.696 10.213 ( -3.518 -0.000 10.595) 11.163 10.293 ( -3.456 0.000 -6.516) 7.376 10.419 ( 5.135 -0.000 4.232) 6.654 10.547 ( -1.652 -0.000 4.219) 4.531 10.627 ( -4.430 -0.000 6.962) 8.252 10.768 ( 6.313 -0.000 2.633) 6.840 11.000 ( 4.873 -0.000 2.411) 5.437 11.025 ( -0.638 0.000 -2.035) 2.132 11.142 ( 9.657 0.000 1.843) 9.832 12.315 ( -0.788 -0.000 3.236) 3.331 12.434 ( 1.120 0.000 -4.614) 4.748 12.487 ( -6.495 0.000 -7.609) 10.004 12.606 ( 1.329 0.000 -10.374) 10.459 12.830 ( -6.505 -0.000 7.334) 9.803 12.893 ( -2.190 -0.000 3.348) 4.001 13.148 ( -6.089 -0.000 0.773) 6.138 15.526 ( -0.264 -0.000 4.701) 4.708 15.890 ( -16.926 -0.000 -0.260) 16.928 16.164 ( -22.958 -0.000 3.560) 23.232 16.333 ( -15.497 -0.000 3.476) 15.882 16.582 ( -2.051 -0.000 0.990) 2.278 16.599 ( 0.870 0.000 -0.090) 0.874 16.689 ( -0.530 -0.000 0.943) 1.082 16.724 ( -2.913 0.000 -1.170) 3.139 16.748 ( -1.357 -0.000 1.547) 2.058 16.849 ( -0.442 0.000 -0.578) 0.727 17.400 ( 24.527 0.000 -3.629) 24.794 17.719 ( 14.305 0.000 1.021) 14.342 18.592 ( 32.221 0.000 -37.655) 49.559 19.218 ( 1.854 -0.000 13.926) 14.049 20.216 ( -3.540 -0.000 0.896) 3.651 20.791 ( -11.060 -0.000 16.114) 19.544 21.149 ( 6.359 0.000 -4.900) 8.028 21.329 ( -0.085 -0.000 0.163) 0.184 21.373 ( 5.000 0.000 0.705) 5.050 21.543 ( 9.264 0.000 -7.565) 11.961 22.034 ( -4.523 0.000 -4.078) 6.090 22.116 ( -6.572 -0.000 1.563) 6.755 22.512 ( -4.508 -0.000 5.208) 6.888 23.625 ( -5.832 -0.000 2.064) 6.186 ======================= Grid point 21 (11/32) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -5.850 -0.000 -0.736) 5.897 1.850 ( -16.922 0.000 -5.413) 17.767 1.973 ( 12.872 -0.000 4.444) 13.618 2.008 ( -0.392 -0.000 1.585) 1.633 2.026 ( -0.128 0.000 -0.180) 0.221 2.051 ( -8.719 -0.000 -2.281) 9.013 2.112 ( 6.859 -0.000 2.813) 7.414 2.461 ( -2.722 0.000 -4.324) 5.110 2.462 ( 2.875 0.000 0.121) 2.878 2.605 ( 1.752 0.000 -4.365) 4.703 2.690 ( -1.738 -0.000 3.101) 3.555 2.800 ( 0.014 -0.000 0.730) 0.730 2.883 ( -2.746 -0.000 4.922) 5.636 2.915 ( -1.477 -0.000 1.411) 2.042 3.000 ( 1.322 -0.000 1.084) 1.710 3.030 ( 0.944 -0.000 1.520) 1.789 3.193 ( -0.561 0.000 -0.902) 1.062 3.241 ( -0.469 0.000 -4.334) 4.359 3.342 ( 0.945 0.000 -3.162) 3.300 3.393 ( -0.400 0.000 -1.825) 1.868 3.400 ( -2.555 -0.000 1.755) 3.100 3.444 ( -6.278 -0.000 0.083) 6.279 3.473 ( -0.942 0.000 -4.830) 4.921 3.586 ( 4.876 0.000 -1.355) 5.061 3.599 ( -3.562 0.000 -1.795) 3.989 3.635 ( -0.223 -0.000 2.897) 2.906 3.878 ( 3.261 0.000 0.427) 3.289 3.880 ( 0.489 0.000 -7.916) 7.931 4.126 ( -5.178 0.000 -5.229) 7.359 4.129 ( -2.245 -0.000 -0.393) 2.279 4.290 ( -3.337 0.000 -2.328) 4.069 4.348 ( 8.112 0.000 2.014) 8.359 4.486 ( 1.151 -0.000 15.413) 15.456 4.560 ( -2.108 -0.000 12.083) 12.266 4.710 ( 4.128 0.000 -10.972) 11.723 4.780 ( 32.393 0.000 0.028) 32.393 4.809 ( -28.716 -0.000 0.900) 28.730 4.834 ( 0.489 -0.000 3.131) 3.169 5.070 ( 10.694 -0.000 6.939) 12.748 5.205 ( -8.063 -0.000 0.904) 8.114 5.418 ( 0.183 -0.000 1.157) 1.171 5.454 ( -8.533 -0.000 5.291) 10.040 5.516 ( 11.836 0.000 -3.978) 12.487 5.623 ( -7.853 -0.000 3.806) 8.727 5.788 ( 4.444 0.000 -1.946) 4.852 5.832 ( -1.204 -0.000 -0.174) 1.217 5.957 ( 2.347 0.000 -19.319) 19.461 6.387 ( 0.431 -0.000 3.225) 3.254 6.639 ( -5.129 -0.000 4.698) 6.955 6.661 ( 2.632 -0.000 1.352) 2.960 6.837 ( -2.456 -0.000 10.922) 11.195 7.031 ( 2.222 0.000 -11.106) 11.326 7.156 ( 1.067 -0.000 1.817) 2.107 7.173 ( -0.390 0.000 -3.050) 3.075 7.348 ( -0.590 -0.000 6.185) 6.213 7.473 ( -5.406 -0.000 -0.353) 5.417 7.483 ( 6.328 0.000 0.617) 6.358 7.522 ( 0.322 -0.000 6.109) 6.117 7.604 ( -2.477 0.000 -5.898) 6.397 7.723 ( 1.834 -0.000 4.677) 5.024 7.809 ( -3.074 0.000 -12.070) 12.455 7.874 ( -9.200 0.000 -6.338) 11.172 7.948 ( 5.478 0.000 -6.330) 8.371 8.144 ( -1.484 0.000 -1.614) 2.192 8.280 ( 3.580 -0.000 4.201) 5.519 8.540 ( 4.405 -0.000 6.024) 7.463 8.627 ( 1.166 -0.000 0.515) 1.275 8.778 ( -1.865 -0.000 -0.564) 1.948 8.897 ( 8.721 -0.000 3.814) 9.519 9.073 ( -2.127 -0.000 0.823) 2.281 9.231 ( -0.938 0.000 -4.169) 4.273 9.249 ( 2.046 0.000 -0.218) 2.058 9.281 ( 0.793 0.000 -1.877) 2.038 9.529 ( 10.816 0.000 0.492) 10.827 9.784 ( -7.390 -0.000 6.054) 9.553 9.800 ( 3.148 0.000 0.689) 3.222 9.872 ( -2.654 -0.000 -0.463) 2.694 10.069 ( -2.264 0.000 -4.539) 5.072 10.151 ( 0.934 0.000 -0.694) 1.164 10.493 ( -4.119 -0.000 4.744) 6.283 10.548 ( -1.744 -0.000 1.122) 2.074 10.809 ( -4.761 0.000 -6.324) 7.915 10.933 ( 0.058 0.000 -0.886) 0.888 10.951 ( 3.157 -0.000 3.326) 4.586 11.171 ( -0.365 -0.000 0.118) 0.383 11.579 ( -4.206 -0.000 -0.325) 4.218 12.114 ( 4.595 -0.000 3.290) 5.652 12.375 ( -1.022 0.000 -1.553) 1.859 12.461 ( 6.080 0.000 -6.178) 8.668 12.541 ( 3.648 -0.000 1.849) 4.090 12.623 ( -6.255 -0.000 3.439) 7.138 12.755 ( -0.986 -0.000 1.076) 1.459 13.060 ( -0.022 0.000 -1.294) 1.294 15.424 ( 0.600 -0.000 0.783) 0.987 15.531 ( 4.692 0.000 -3.944) 6.130 15.623 ( -6.713 -0.000 2.669) 7.224 16.125 ( 0.478 -0.000 1.626) 1.695 16.531 ( -1.247 -0.000 0.052) 1.248 16.594 ( -1.056 0.000 -1.444) 1.789 16.641 ( 0.557 0.000 0.048) 0.559 16.664 ( -0.873 -0.000 -0.049) 0.874 16.687 ( 1.346 -0.000 0.865) 1.600 16.831 ( 0.230 0.000 0.003) 0.230 17.959 ( -0.820 0.000 -0.390) 0.908 18.074 ( 1.004 0.000 -0.179) 1.020 18.808 ( 7.056 0.000 -6.141) 9.354 19.424 ( -5.110 -0.000 11.168) 12.281 20.018 ( 0.328 0.000 -3.236) 3.252 20.953 ( -3.156 -0.000 -0.289) 3.169 21.327 ( -0.052 -0.000 0.000) 0.052 21.405 ( 0.253 -0.000 2.444) 2.457 21.540 ( 0.539 0.000 -0.400) 0.671 21.663 ( 4.661 0.000 -1.198) 4.812 21.837 ( -0.483 -0.000 -0.016) 0.483 22.002 ( 0.922 -0.000 2.600) 2.759 22.375 ( -2.254 0.000 -5.628) 6.062 23.450 ( -0.415 -0.000 1.337) 1.400 ======================= Grid point 23 (12/32) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 19.994 0.013 10.604) 22.632 1.570 ( 19.156 9.924 12.111) 24.741 1.972 ( -3.455 -4.264 -0.216) 5.493 1.989 ( -3.599 -1.780 -0.337) 4.029 2.107 ( -3.225 1.096 -0.026) 3.406 2.206 ( -2.836 -0.380 -1.956) 3.466 2.258 ( -3.750 3.919 3.460) 6.434 2.407 ( -1.963 0.611 1.336) 2.452 2.457 ( -5.424 -8.943 -1.461) 10.561 2.596 ( 2.537 -4.238 -1.022) 5.044 2.657 ( -2.148 -0.391 2.030) 2.981 2.755 ( 1.208 -5.388 3.336) 6.451 2.788 ( -1.036 -2.268 -0.752) 2.605 2.900 ( 1.252 3.318 -0.082) 3.547 3.002 ( -2.311 -2.378 -4.235) 5.379 3.081 ( -0.671 1.359 -2.253) 2.716 3.155 ( 2.897 4.094 0.928) 5.100 3.255 ( 5.208 0.739 -0.545) 5.289 3.282 ( 5.959 2.242 0.453) 6.383 3.317 ( -1.767 -3.082 2.007) 4.080 3.386 ( 4.018 11.672 7.236) 14.309 3.447 ( 2.344 3.468 3.204) 5.271 3.491 ( 3.816 -0.842 -0.117) 3.910 3.502 ( 0.924 3.821 -0.482) 3.961 3.571 ( 1.733 -2.731 4.887) 5.860 3.746 ( 18.866 1.020 7.602) 20.366 3.794 ( 7.285 11.131 2.088) 13.466 3.922 ( 8.882 6.298 6.628) 12.747 3.965 ( 26.226 12.578 4.947) 29.504 4.181 ( 0.931 16.228 -3.610) 16.651 4.336 ( 4.296 9.309 -1.378) 10.345 4.416 ( 7.837 2.858 -5.721) 10.115 4.450 ( 0.999 17.603 0.562) 17.641 4.542 ( 8.971 3.030 -2.606) 9.821 4.619 ( -2.874 1.797 -8.726) 9.361 4.686 ( 3.555 5.018 -12.046) 13.525 4.783 ( 8.531 7.236 -2.789) 11.529 4.903 ( 8.579 3.478 -5.171) 10.603 5.093 ( 12.401 6.056 0.331) 13.804 5.143 ( 9.752 0.065 4.219) 10.626 5.313 ( 5.381 -2.750 -9.527) 11.282 5.499 ( 20.045 -1.526 -3.947) 20.487 5.609 ( -15.298 0.355 5.987) 16.432 5.664 ( -19.475 3.552 2.152) 19.913 5.943 ( -5.236 -5.890 9.658) 12.466 5.990 ( -20.162 -1.455 -1.963) 20.310 6.253 ( -23.340 -5.882 0.015) 24.070 6.354 ( 5.346 -3.192 -4.300) 7.567 6.374 ( 2.596 -9.025 0.386) 9.399 6.717 ( -6.567 -1.986 0.227) 6.865 6.805 ( -2.807 -2.498 -2.831) 4.704 6.895 ( -2.291 -7.355 4.351) 8.848 7.102 ( 2.217 -10.123 0.465) 10.374 7.243 ( -1.251 0.413 -1.332) 1.873 7.292 ( -1.681 -2.681 -0.017) 3.165 7.419 ( 0.929 -2.599 2.602) 3.794 7.570 ( 1.066 1.071 4.926) 5.152 7.592 ( -5.414 3.108 -6.380) 8.926 7.639 ( 1.856 6.002 -0.779) 6.330 7.735 ( 5.961 6.667 5.010) 10.251 7.781 ( 0.344 2.287 -2.159) 3.164 7.938 ( -10.569 -1.034 4.046) 11.364 8.038 ( -6.834 -4.636 4.175) 9.254 8.184 ( -4.709 -1.376 3.155) 5.832 8.345 ( 6.506 -6.155 2.491) 9.297 8.450 ( 1.409 4.184 -7.323) 8.550 8.613 ( 3.520 1.818 -1.449) 4.219 8.703 ( 3.541 -0.075 -0.635) 3.598 8.879 ( 6.954 10.029 -5.284) 13.299 8.940 ( 7.181 -0.437 -9.236) 11.708 9.159 ( -2.085 -9.101 -6.690) 11.486 9.233 ( -0.827 -2.468 1.635) 3.074 9.380 ( -3.356 2.958 -4.207) 6.141 9.634 ( -1.367 -2.372 0.200) 2.745 9.737 ( 1.555 -1.999 -0.489) 2.579 9.903 ( -12.185 -2.195 -3.347) 12.825 10.062 ( -9.564 0.792 0.308) 9.602 10.171 ( 0.211 6.047 1.942) 6.355 10.207 ( -2.922 -0.248 6.206) 6.864 10.405 ( -4.069 -3.639 1.911) 5.784 10.497 ( 4.704 0.302 5.015) 6.883 10.733 ( 4.543 2.041 3.918) 6.337 10.888 ( 1.835 1.096 0.970) 2.347 11.031 ( -0.128 2.759 -1.457) 3.123 11.074 ( 4.357 -3.349 0.912) 5.570 11.429 ( 11.911 5.486 2.893) 13.429 12.285 ( -6.218 -0.880 -3.421) 7.151 12.331 ( -3.021 -0.690 -1.995) 3.686 12.470 ( 1.625 -2.996 -5.542) 6.506 12.568 ( 0.556 -1.517 -5.093) 5.343 12.648 ( -9.076 -2.606 4.947) 10.660 12.735 ( -5.827 -5.374 3.395) 8.623 12.978 ( -1.711 -8.438 1.311) 8.709 15.376 ( -2.090 -12.839 -1.133) 13.057 15.493 ( -10.472 -7.496 1.380) 12.952 15.596 ( -15.311 -14.455 3.174) 21.294 16.136 ( -2.763 -2.925 -1.282) 4.223 16.224 ( -1.250 -9.709 1.755) 9.945 16.284 ( -0.465 -11.812 -0.620) 11.837 16.361 ( -4.840 -11.659 0.501) 12.634 16.879 ( -0.118 6.237 1.162) 6.346 17.211 ( 3.414 26.158 -0.441) 26.383 17.359 ( 1.573 27.125 -1.609) 27.218 17.802 ( 13.669 0.600 -0.050) 13.682 18.215 ( 5.543 19.093 -0.268) 19.884 18.845 ( 1.845 -3.075 -9.204) 9.878 19.300 ( 4.844 -0.759 -1.619) 5.163 20.049 ( -4.907 -3.082 3.560) 6.801 20.870 ( 8.071 4.034 7.156) 11.516 21.236 ( -0.403 -6.422 0.055) 6.435 21.324 ( 5.683 3.175 -5.084) 8.260 21.534 ( 6.418 2.469 0.360) 6.886 21.742 ( 0.605 4.268 -5.993) 7.382 21.855 ( -6.998 -5.225 2.171) 8.999 21.984 ( -0.822 -3.128 -3.385) 4.682 22.392 ( -3.148 -0.872 8.758) 9.347 23.453 ( -5.230 -4.860 -0.941) 7.202 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -0.161 25.141 0.000) 25.142 1.424 ( 11.842 23.531 0.000) 26.342 1.975 ( -5.132 -3.104 0.000) 5.998 1.995 ( 0.016 -2.856 -0.000) 2.856 2.116 ( -1.350 -5.067 -0.000) 5.244 2.170 ( 9.572 6.139 -0.000) 11.371 2.240 ( 0.538 -1.305 -0.000) 1.412 2.406 ( 2.199 -4.876 -0.000) 5.349 2.474 ( -9.700 -5.529 0.000) 11.165 2.594 ( -2.298 0.454 0.000) 2.343 2.647 ( -1.858 -0.042 0.000) 1.858 2.717 ( -4.498 1.756 0.000) 4.828 2.798 ( -2.135 -0.968 0.000) 2.344 2.903 ( 3.591 3.897 0.000) 5.299 3.072 ( 2.152 3.088 0.000) 3.764 3.123 ( -0.848 -1.577 -0.000) 1.790 3.151 ( 1.742 -2.258 -0.000) 2.852 3.169 ( 15.727 6.844 -0.000) 17.151 3.283 ( -2.242 -1.933 0.000) 2.961 3.289 ( -0.523 1.563 0.000) 1.648 3.344 ( -0.868 2.329 0.000) 2.485 3.414 ( -1.390 -0.027 0.000) 1.390 3.467 ( -2.839 4.569 0.000) 5.379 3.498 ( 2.651 4.322 0.000) 5.071 3.548 ( 4.447 1.211 -0.000) 4.609 3.641 ( 2.139 25.045 0.000) 25.136 3.796 ( 10.290 5.634 -0.000) 11.731 3.798 ( 0.987 3.483 0.000) 3.620 3.932 ( 16.865 31.712 0.000) 35.917 4.259 ( 14.370 4.891 -0.000) 15.180 4.352 ( 23.329 -6.951 -0.000) 24.343 4.391 ( 9.054 4.271 -0.000) 10.011 4.512 ( 3.895 6.398 0.000) 7.490 4.601 ( -2.795 -8.310 -0.000) 8.767 4.617 ( -3.544 14.345 0.000) 14.776 4.818 ( 10.712 8.975 -0.000) 13.975 4.940 ( 8.330 2.238 -0.000) 8.625 4.959 ( -6.674 15.083 0.000) 16.494 5.068 ( 3.986 6.467 0.000) 7.597 5.167 ( 3.357 13.146 0.000) 13.568 5.401 ( -5.278 -8.963 -0.000) 10.402 5.485 ( 1.585 17.766 0.000) 17.836 5.503 ( 3.403 -4.835 -0.000) 5.912 5.734 ( 1.850 -3.722 -0.000) 4.157 5.779 ( 2.092 -20.482 -0.000) 20.588 6.036 ( -2.867 -20.695 -0.000) 20.893 6.240 ( -5.521 -20.277 -0.000) 21.016 6.362 ( 0.966 5.923 0.000) 6.002 6.392 ( -6.661 10.827 0.000) 12.712 6.727 ( 0.517 -8.764 -0.000) 8.779 6.734 ( -20.401 -9.931 0.000) 22.690 6.978 ( 2.256 -1.166 -0.000) 2.540 7.105 ( -11.176 3.482 0.000) 11.706 7.244 ( -2.746 -3.827 -0.000) 4.710 7.323 ( -3.288 3.505 0.000) 4.806 7.352 ( -4.210 -1.372 0.000) 4.428 7.493 ( -0.047 1.529 0.000) 1.530 7.621 ( 4.306 1.766 -0.000) 4.654 7.675 ( 11.051 5.722 -0.000) 12.444 7.748 ( 3.241 0.758 -0.000) 3.328 7.761 ( 7.831 -11.951 -0.000) 14.288 7.866 ( 3.818 -4.141 -0.000) 5.633 7.972 ( -5.864 -5.605 0.000) 8.112 8.167 ( -5.872 -6.617 -0.000) 8.846 8.313 ( -5.768 2.842 0.000) 6.430 8.517 ( -2.381 -1.187 0.000) 2.661 8.612 ( 2.202 -0.811 -0.000) 2.346 8.762 ( 4.525 9.216 0.000) 10.267 8.845 ( 10.639 11.582 0.000) 15.726 9.133 ( -9.954 2.270 0.000) 10.210 9.173 ( -0.630 -5.005 -0.000) 5.045 9.219 ( -11.546 -10.402 0.000) 15.541 9.447 ( 0.961 -3.893 -0.000) 4.010 9.655 ( -1.802 -0.968 0.000) 2.046 9.774 ( 6.256 10.857 0.000) 12.531 9.896 ( -1.942 -15.641 -0.000) 15.762 10.065 ( 6.449 -0.715 -0.000) 6.489 10.102 ( 0.758 -8.629 -0.000) 8.662 10.185 ( -0.722 -3.760 -0.000) 3.829 10.407 ( -6.257 0.945 0.000) 6.328 10.413 ( 0.956 7.094 0.000) 7.158 10.689 ( 5.274 4.860 -0.000) 7.172 10.875 ( 1.003 2.270 0.000) 2.481 11.047 ( 1.914 -0.235 -0.000) 1.929 11.061 ( -3.666 4.970 0.000) 6.176 11.401 ( 5.963 11.881 0.000) 13.294 12.286 ( -1.263 1.897 0.000) 2.279 12.439 ( -1.273 -13.931 -0.000) 13.989 12.513 ( 1.626 -5.688 -0.000) 5.916 12.552 ( -0.433 2.398 0.000) 2.437 12.636 ( -6.649 -2.895 0.000) 7.252 12.709 ( -7.650 -6.230 0.000) 9.865 12.951 ( -7.577 -0.725 0.000) 7.611 15.387 ( -13.322 0.336 0.000) 13.326 15.481 ( -8.075 -9.637 -0.000) 12.572 15.558 ( -12.977 -16.242 -0.000) 20.789 16.177 ( -12.267 -1.675 0.000) 12.381 16.177 ( -0.337 -1.958 -0.000) 1.987 16.291 ( -12.117 -0.696 0.000) 12.137 16.356 ( -10.927 -4.350 0.000) 11.761 16.866 ( 6.407 0.327 -0.000) 6.416 17.218 ( 25.318 3.597 -0.000) 25.573 17.378 ( 27.349 1.538 -0.000) 27.392 17.805 ( 0.911 11.755 0.000) 11.790 18.214 ( 18.993 5.679 -0.000) 19.824 18.873 ( -1.508 -5.404 -0.000) 5.610 19.469 ( -7.277 1.082 0.000) 7.357 19.952 ( -0.075 -0.221 -0.000) 0.234 20.788 ( 4.096 12.280 0.000) 12.945 21.235 ( -6.376 -0.576 0.000) 6.402 21.384 ( 5.606 5.601 -0.000) 7.924 21.532 ( 2.247 7.029 0.000) 7.380 21.794 ( -6.559 -12.235 -0.000) 13.883 21.857 ( 0.655 -0.163 -0.000) 0.675 22.080 ( 3.833 10.363 0.000) 11.049 22.197 ( -4.716 -9.598 -0.000) 10.694 23.474 ( -4.512 -4.955 -0.000) 6.702 ======================= Grid point 26 (14/32) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 8.859 3.331 1.440) 9.574 1.814 ( -0.363 -2.217 -0.779) 2.378 1.881 ( -1.181 -5.023 -0.755) 5.215 1.975 ( 1.076 1.646 0.148) 1.972 2.117 ( -3.626 -2.918 2.799) 5.431 2.145 ( 1.546 -5.160 0.055) 5.387 2.177 ( 1.049 4.715 2.032) 5.241 2.183 ( -0.063 -0.746 -0.932) 1.195 2.351 ( -1.520 -0.457 -3.402) 3.754 2.541 ( -3.049 -3.519 2.258) 5.175 2.587 ( 3.024 -4.348 -2.212) 5.740 2.629 ( 1.534 -6.732 -1.515) 7.068 2.756 ( 0.903 -0.959 2.075) 2.458 2.900 ( -2.467 0.673 0.294) 2.574 2.951 ( -0.612 1.014 -4.575) 4.726 3.029 ( -1.463 -2.523 -0.064) 2.917 3.090 ( -0.080 -5.756 -0.525) 5.781 3.246 ( -1.029 -0.740 -0.725) 1.460 3.263 ( 0.886 -1.250 -2.219) 2.696 3.440 ( -1.947 1.528 8.789) 9.131 3.537 ( 1.638 -0.282 5.472) 5.719 3.583 ( -1.738 4.518 -0.040) 4.841 3.611 ( 1.697 3.083 -5.324) 6.382 3.648 ( 1.992 1.854 -3.968) 4.811 3.761 ( 1.525 10.598 2.174) 10.926 3.950 ( -0.388 -1.008 -2.002) 2.275 4.068 ( 4.454 5.425 7.896) 10.565 4.233 ( 7.471 11.435 10.356) 17.141 4.354 ( -5.248 1.498 2.980) 6.218 4.440 ( 0.876 3.209 3.189) 4.608 4.492 ( -2.023 0.446 5.398) 5.781 4.552 ( -0.826 10.417 -6.922) 12.535 4.724 ( 3.813 7.422 -5.959) 10.254 4.781 ( 2.580 4.257 -9.097) 10.370 4.868 ( -7.663 4.049 -0.974) 8.722 4.878 ( -2.780 17.051 -4.372) 17.821 5.012 ( -1.160 10.022 0.928) 10.132 5.079 ( 6.235 9.165 3.114) 11.513 5.344 ( -18.491 10.930 -5.071) 22.070 5.393 ( 10.648 0.897 -0.554) 10.700 5.437 ( 11.400 9.369 -2.987) 15.056 5.487 ( -10.697 1.117 2.199) 10.978 5.557 ( -0.281 5.351 -1.535) 5.574 5.606 ( 0.573 1.496 -1.435) 2.151 5.664 ( -0.772 -2.271 -1.495) 2.826 5.828 ( 1.181 -6.928 -0.802) 7.074 5.983 ( -0.293 6.597 5.130) 8.362 6.011 ( -1.007 -23.603 -3.362) 23.862 6.484 ( -3.720 4.676 -0.032) 5.976 6.582 ( 3.554 -0.194 1.086) 3.721 6.801 ( 1.310 -3.050 0.675) 3.388 6.830 ( 4.072 -4.906 0.896) 6.438 6.930 ( 3.281 -10.250 1.189) 10.828 7.024 ( -7.176 -5.184 -4.506) 9.933 7.281 ( -0.923 4.323 -0.331) 4.433 7.468 ( 0.002 3.964 4.854) 6.267 7.572 ( 0.281 -7.294 2.202) 7.624 7.609 ( 2.394 -0.858 1.775) 3.102 7.671 ( -3.378 -1.481 4.664) 5.946 7.760 ( -0.884 0.825 -1.795) 2.164 7.779 ( -1.007 4.083 -6.775) 7.974 7.807 ( 5.657 -0.225 3.122) 6.466 7.972 ( 0.658 -7.015 -4.891) 8.577 8.149 ( 1.139 -15.258 1.760) 15.402 8.176 ( -0.150 4.765 2.963) 5.613 8.587 ( -1.614 8.548 1.423) 8.815 8.652 ( -2.601 -0.916 5.968) 6.574 8.772 ( 1.233 -2.986 -1.964) 3.781 8.869 ( 1.051 -6.104 -2.862) 6.823 9.001 ( -3.227 1.623 -2.536) 4.414 9.041 ( 0.539 1.907 -0.548) 2.056 9.255 ( -0.788 2.648 3.066) 4.127 9.379 ( -3.322 8.132 0.163) 8.786 9.589 ( 0.413 -6.320 1.797) 6.584 9.663 ( -6.882 -1.090 4.686) 8.397 9.826 ( -2.595 0.790 -2.487) 3.680 9.994 ( 6.939 4.391 -9.042) 12.215 10.217 ( 3.189 -7.652 -3.200) 8.886 10.306 ( 0.794 7.478 1.055) 7.594 10.381 ( 0.862 8.388 3.688) 9.203 10.553 ( 1.239 -4.288 1.000) 4.574 10.695 ( -0.986 -7.145 -0.793) 7.257 10.914 ( 0.458 2.309 0.902) 2.521 11.023 ( 0.233 -5.565 0.516) 5.593 11.172 ( 0.742 6.659 -0.340) 6.709 11.777 ( 3.192 10.236 -0.082) 10.722 12.111 ( -3.801 0.944 -2.479) 4.635 12.293 ( -1.531 -2.930 2.977) 4.448 12.349 ( -5.107 -9.393 -0.818) 10.723 12.382 ( 4.589 -8.497 -4.560) 10.679 12.544 ( -3.507 -0.130 5.254) 6.318 12.637 ( 4.574 -1.651 1.540) 5.101 12.789 ( 0.290 -7.317 -2.496) 7.737 15.105 ( -3.168 -9.740 1.116) 10.303 15.138 ( 3.337 -10.535 -1.048) 11.101 15.207 ( 0.570 -9.644 0.038) 9.661 16.089 ( 1.975 -2.551 0.586) 3.279 16.117 ( -1.430 -4.999 -0.275) 5.207 16.121 ( -0.088 -1.862 0.491) 1.928 16.151 ( -0.365 -1.893 -0.893) 2.125 16.965 ( 0.427 1.978 -0.057) 2.024 17.763 ( 0.920 19.366 -0.206) 19.389 17.801 ( -1.651 15.328 -0.081) 15.417 17.959 ( 0.484 0.064 0.567) 0.748 18.593 ( -1.076 13.768 0.790) 13.833 18.763 ( -3.991 -1.590 1.279) 4.482 19.348 ( 3.506 -2.465 -3.689) 5.655 19.954 ( -0.150 -1.801 0.430) 1.858 21.094 ( 5.935 1.940 3.811) 7.316 21.109 ( 0.482 -3.872 0.055) 3.902 21.287 ( -5.992 -5.641 -6.679) 10.599 21.642 ( -1.570 3.161 3.730) 5.135 21.701 ( 1.605 2.838 0.829) 3.364 21.841 ( -3.177 -1.521 0.179) 3.527 21.888 ( 1.598 -1.067 -4.640) 5.022 22.414 ( 1.676 1.370 4.914) 5.370 23.277 ( -0.171 -5.397 -1.507) 5.606 ======================= Grid point 28 (15/32) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 2.402 14.618 0.000) 14.814 1.821 ( -0.984 2.154 0.000) 2.368 1.893 ( -2.736 0.347 0.000) 2.758 1.973 ( 0.977 1.640 0.000) 1.908 2.081 ( -4.605 -8.031 -0.000) 9.258 2.137 ( 6.558 7.027 0.000) 9.612 2.155 ( -10.598 -2.541 0.000) 10.898 2.195 ( 0.030 -2.078 -0.000) 2.078 2.397 ( 2.272 -1.990 -0.000) 3.020 2.516 ( -3.565 -2.902 0.000) 4.597 2.625 ( -3.354 3.892 0.000) 5.138 2.644 ( -5.518 4.095 0.000) 6.871 2.719 ( -2.988 -0.639 0.000) 3.055 2.903 ( -0.018 -3.095 -0.000) 3.095 3.005 ( -3.205 -2.166 0.000) 3.868 3.032 ( -3.676 -3.527 0.000) 5.095 3.156 ( -1.250 0.016 0.000) 1.250 3.259 ( 1.468 -0.679 -0.000) 1.617 3.270 ( -0.102 -2.634 -0.000) 2.636 3.327 ( -0.903 2.068 0.000) 2.256 3.448 ( -2.164 3.070 0.000) 3.756 3.562 ( 8.456 -4.185 -0.000) 9.435 3.682 ( 3.973 -0.930 -0.000) 4.080 3.701 ( 4.947 3.679 -0.000) 6.165 3.752 ( 7.014 7.925 0.000) 10.583 3.887 ( 6.159 1.873 -0.000) 6.438 4.047 ( 9.717 7.691 -0.000) 12.392 4.076 ( 4.387 4.746 0.000) 6.463 4.263 ( -7.360 -11.400 -0.000) 13.569 4.412 ( 0.875 1.849 0.000) 2.046 4.464 ( -0.775 3.096 0.000) 3.191 4.682 ( 15.934 -2.251 -0.000) 16.092 4.742 ( 16.850 4.650 -0.000) 17.480 4.813 ( 5.123 2.933 -0.000) 5.904 4.899 ( 5.519 -17.037 -0.000) 17.909 5.015 ( 2.590 -1.245 -0.000) 2.874 5.038 ( 10.733 13.897 0.000) 17.559 5.094 ( 4.768 1.788 -0.000) 5.092 5.272 ( 3.337 2.180 -0.000) 3.986 5.378 ( 4.380 -20.446 -0.000) 20.910 5.483 ( 10.738 9.736 -0.000) 14.495 5.532 ( 4.725 3.151 -0.000) 5.680 5.590 ( 2.868 -9.300 -0.000) 9.732 5.618 ( 1.611 -8.985 -0.000) 9.128 5.633 ( 4.595 5.990 0.000) 7.550 5.860 ( -0.916 0.519 0.000) 1.053 5.907 ( 4.870 -1.725 -0.000) 5.166 6.142 ( -22.507 -1.625 0.000) 22.565 6.473 ( 2.118 -4.483 -0.000) 4.959 6.578 ( -4.379 10.884 0.000) 11.732 6.690 ( -1.005 4.614 0.000) 4.722 6.853 ( -8.265 -2.779 0.000) 8.719 6.919 ( -9.278 2.013 0.000) 9.494 7.135 ( -1.396 -0.002 0.000) 1.396 7.239 ( 5.626 -4.093 -0.000) 6.958 7.438 ( 1.916 2.667 0.000) 3.284 7.521 ( 0.330 0.597 0.000) 0.682 7.536 ( -10.393 -11.722 -0.000) 15.666 7.675 ( -0.980 2.818 0.000) 2.984 7.699 ( 2.056 7.012 0.000) 7.307 7.806 ( 1.144 -0.101 -0.000) 1.149 7.921 ( 5.070 0.581 -0.000) 5.103 8.029 ( -12.726 4.000 0.000) 13.340 8.109 ( 7.534 0.705 -0.000) 7.567 8.118 ( -12.846 0.719 0.000) 12.866 8.553 ( 8.053 0.577 -0.000) 8.074 8.595 ( 2.943 -4.712 -0.000) 5.556 8.755 ( -9.258 -2.890 0.000) 9.699 8.968 ( 2.448 -0.958 -0.000) 2.628 9.007 ( -0.868 -5.019 -0.000) 5.093 9.085 ( -1.104 -0.801 0.000) 1.363 9.158 ( -1.889 7.733 0.000) 7.961 9.379 ( 11.255 -11.992 -0.000) 16.447 9.586 ( -5.485 1.860 0.000) 5.792 9.601 ( -2.772 -9.757 -0.000) 10.143 9.852 ( -0.247 -2.840 -0.000) 2.851 10.178 ( 6.261 11.004 0.000) 12.661 10.244 ( 7.570 -3.479 -0.000) 8.331 10.281 ( -8.619 3.311 0.000) 9.233 10.307 ( 8.220 5.857 -0.000) 10.093 10.526 ( -5.447 3.188 0.000) 6.311 10.715 ( -3.533 -2.711 0.000) 4.453 10.896 ( 1.310 1.024 -0.000) 1.662 11.014 ( -5.707 0.548 0.000) 5.733 11.178 ( 6.540 1.434 -0.000) 6.695 11.779 ( 10.304 6.068 -0.000) 11.958 12.160 ( -0.543 -8.286 -0.000) 8.304 12.255 ( -1.431 -1.414 0.000) 2.012 12.371 ( -9.542 -6.754 0.000) 11.691 12.442 ( 0.808 -2.420 -0.000) 2.551 12.465 ( -9.919 3.821 0.000) 10.629 12.598 ( -3.898 5.251 0.000) 6.540 12.823 ( -4.418 1.141 0.000) 4.563 15.092 ( -9.956 -3.446 0.000) 10.535 15.151 ( -10.259 3.762 0.000) 10.927 15.207 ( -9.626 1.164 0.000) 9.696 16.080 ( -2.979 2.929 0.000) 4.178 16.116 ( -2.929 -0.229 0.000) 2.938 16.121 ( -4.760 -2.026 0.000) 5.173 16.163 ( -0.758 -0.489 0.000) 0.902 16.966 ( 2.064 0.868 -0.000) 2.239 17.767 ( 18.631 2.296 -0.000) 18.772 17.803 ( 15.372 -3.927 -0.000) 15.865 17.949 ( 0.032 1.063 0.000) 1.063 18.580 ( 14.057 -2.853 -0.000) 14.344 18.745 ( 0.620 -5.970 -0.000) 6.002 19.407 ( -6.519 5.650 0.000) 8.626 19.947 ( 0.087 -0.270 -0.000) 0.284 21.048 ( 0.532 7.816 0.000) 7.834 21.109 ( -4.067 0.182 0.000) 4.072 21.401 ( -7.460 -7.043 0.000) 10.260 21.560 ( 5.256 -3.096 -0.000) 6.100 21.693 ( 4.997 2.948 -0.000) 5.802 21.842 ( -1.189 -2.914 -0.000) 3.147 21.965 ( -3.248 -1.488 0.000) 3.573 22.324 ( 2.523 4.798 0.000) 5.421 23.301 ( -5.350 -0.364 0.000) 5.362 ======================= Grid point 33 (16/32) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.227 -9.839 14.137) 17.225 1.811 ( 7.156 -10.300 9.809) 15.923 1.970 ( -3.607 4.273 -0.066) 5.592 1.986 ( -1.810 2.683 -0.030) 3.237 2.090 ( 0.585 1.140 -2.204) 2.549 2.161 ( -4.051 2.684 -1.576) 5.109 2.259 ( 3.333 10.511 -2.167) 11.238 2.405 ( -6.892 8.046 -1.977) 10.778 2.462 ( -5.123 0.992 0.098) 5.219 2.559 ( -1.930 -1.002 -1.965) 2.931 2.716 ( -1.205 2.406 2.739) 3.839 2.775 ( -3.231 0.602 0.025) 3.287 2.843 ( -4.945 1.160 4.860) 7.030 2.917 ( -1.794 1.382 3.176) 3.901 2.956 ( -2.524 0.788 -0.525) 2.695 3.035 ( -0.020 1.290 -1.479) 1.962 3.150 ( -0.344 -1.265 -1.876) 2.288 3.229 ( -1.075 -3.769 -1.180) 4.094 3.295 ( 1.836 -2.451 -1.447) 3.387 3.384 ( 4.563 -5.088 -5.041) 8.492 3.401 ( 4.976 -6.836 5.813) 10.260 3.409 ( 0.099 -1.729 -2.311) 2.889 3.525 ( 5.065 -2.360 0.526) 5.612 3.596 ( 5.092 1.753 4.415) 6.963 3.664 ( 0.454 -1.661 4.114) 4.459 3.784 ( 5.053 -7.674 0.971) 9.239 3.927 ( 10.246 -9.819 -2.432) 14.398 3.995 ( 13.426 -9.981 6.978) 18.126 4.044 ( 8.532 -19.950 3.313) 21.950 4.123 ( 15.712 -3.385 -6.157) 17.212 4.198 ( 5.931 -9.867 -8.748) 14.459 4.343 ( 7.801 -4.406 -4.324) 9.948 4.475 ( 4.360 -19.586 2.296) 20.196 4.491 ( 8.667 -3.005 1.253) 9.258 4.536 ( 13.124 0.811 2.807) 13.446 4.644 ( 5.345 -5.753 0.231) 7.856 4.722 ( 6.052 -0.016 3.504) 6.993 4.816 ( 3.401 -13.262 -0.777) 13.714 5.038 ( -2.107 -14.869 -1.617) 15.104 5.108 ( 7.924 -15.586 2.497) 17.661 5.354 ( -5.711 -11.279 0.931) 12.677 5.516 ( -0.210 1.491 -1.397) 2.054 5.684 ( -3.708 5.954 -2.877) 7.581 5.700 ( 2.042 23.739 2.987) 24.014 5.892 ( -2.253 -2.202 -11.747) 12.162 5.940 ( -0.625 21.688 1.877) 21.778 6.212 ( -1.455 -5.286 -5.070) 7.468 6.291 ( -4.925 23.482 -0.495) 23.998 6.416 ( -15.643 -1.305 5.843) 16.750 6.760 ( -2.741 7.184 4.370) 8.844 6.891 ( 0.628 3.124 12.004) 12.420 6.955 ( -6.679 5.549 -1.085) 8.751 7.146 ( -6.462 -0.491 0.436) 6.495 7.204 ( -9.504 2.872 -3.054) 10.387 7.293 ( -2.248 -2.534 1.103) 3.562 7.447 ( 1.470 7.104 -4.805) 8.702 7.504 ( 4.963 0.470 3.197) 5.922 7.569 ( 1.738 -2.032 -2.522) 3.675 7.679 ( 0.973 -0.205 -0.316) 1.043 7.725 ( 3.095 -0.001 -1.559) 3.465 7.797 ( 3.290 -3.545 -1.513) 5.068 7.967 ( -1.131 10.479 1.290) 10.619 8.117 ( -1.161 1.436 5.719) 6.010 8.180 ( -1.665 5.058 -6.054) 8.063 8.296 ( 11.821 -6.881 -4.372) 14.359 8.402 ( -11.461 -9.315 -0.275) 14.772 8.509 ( 5.553 -6.748 -8.181) 11.971 8.685 ( 7.229 -7.884 -2.230) 10.927 8.760 ( 0.157 -3.414 3.932) 5.209 8.863 ( 3.313 -13.441 -3.549) 14.292 8.982 ( -5.053 -5.409 -8.498) 11.269 9.173 ( -0.792 -5.389 -6.330) 8.351 9.415 ( 1.919 9.878 6.130) 11.783 9.665 ( 1.310 -0.804 1.120) 1.902 9.711 ( -4.038 6.775 -4.864) 9.266 9.827 ( -9.595 5.720 0.707) 11.192 10.075 ( 0.893 3.655 -2.206) 4.361 10.212 ( 6.083 8.091 4.971) 11.277 10.320 ( 4.657 7.544 2.565) 9.229 10.473 ( -6.621 5.710 4.645) 9.900 10.607 ( 0.429 -1.660 5.878) 6.123 10.780 ( -4.678 -2.644 -0.658) 5.413 10.908 ( 2.688 0.215 0.607) 2.764 11.003 ( 5.984 -1.171 -0.508) 6.119 11.086 ( -3.498 -4.141 0.195) 5.424 11.513 ( 4.446 -10.961 4.866) 12.790 12.196 ( 0.658 9.406 -2.911) 9.868 12.313 ( -2.059 -1.539 -3.315) 4.195 12.387 ( -2.923 -2.852 -1.192) 4.254 12.454 ( -0.547 -1.879 -5.070) 5.435 12.724 ( -7.071 7.718 3.486) 11.033 12.813 ( -1.049 8.593 2.576) 9.032 12.982 ( -8.086 1.053 -0.514) 8.170 15.351 ( -11.491 4.885 -1.102) 12.535 15.524 ( -7.626 13.316 1.252) 15.396 15.663 ( -17.119 14.678 2.975) 22.746 16.131 ( -0.796 1.977 0.700) 2.243 16.236 ( -10.685 1.024 -0.704) 10.757 16.275 ( -11.617 0.293 -0.090) 11.621 16.373 ( -13.417 5.837 0.532) 14.641 16.903 ( 6.532 1.412 1.008) 6.759 17.215 ( 26.224 -4.158 1.171) 26.577 17.323 ( 27.403 -1.472 -1.928) 27.510 17.809 ( 0.053 -15.076 0.762) 15.096 18.185 ( 19.014 -5.629 -3.143) 20.078 18.568 ( -0.323 -16.924 -11.604) 20.523 19.500 ( -2.426 4.652 15.287) 16.163 20.035 ( -2.754 3.965 -4.544) 6.630 21.023 ( 5.948 -1.393 6.362) 8.820 21.236 ( -5.544 -3.896 0.462) 6.792 21.246 ( -1.166 -4.086 -0.887) 4.340 21.514 ( 1.291 -6.947 -3.913) 8.077 21.650 ( 5.827 -1.627 -2.550) 6.565 21.875 ( -1.449 4.430 -0.638) 4.705 21.949 ( -4.674 0.760 0.003) 4.735 22.452 ( -0.570 3.836 -1.516) 4.164 23.467 ( -5.686 6.502 1.962) 8.857 ======================= Grid point 37 (17/32) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -28.162 -0.000 0.000) 28.162 1.298 ( -27.511 -0.000 0.000) 27.511 1.961 ( -23.645 -0.000 0.000) 23.645 2.022 ( 5.459 0.000 -0.000) 5.459 2.041 ( 2.121 0.000 -0.000) 2.121 2.134 ( 6.730 0.000 -0.000) 6.730 2.219 ( 2.308 0.000 -0.000) 2.308 2.384 ( 3.457 0.000 -0.000) 3.457 2.583 ( 1.516 0.000 -0.000) 1.516 2.588 ( 5.973 0.000 -0.000) 5.973 2.691 ( -0.965 -0.000 0.000) 0.965 2.735 ( -2.675 -0.000 0.000) 2.675 2.820 ( 0.144 0.000 -0.000) 0.144 2.904 ( -0.460 -0.000 0.000) 0.460 2.997 ( -7.179 -0.000 0.000) 7.179 3.069 ( -3.618 -0.000 0.000) 3.618 3.120 ( 0.548 0.000 -0.000) 0.548 3.124 ( 1.917 0.000 -0.000) 1.917 3.302 ( 0.555 0.000 -0.000) 0.555 3.324 ( -3.085 -0.000 0.000) 3.085 3.369 ( -1.182 -0.000 0.000) 1.182 3.444 ( 0.022 0.000 -0.000) 0.022 3.456 ( -1.518 -0.000 0.000) 1.518 3.505 ( -0.010 -0.000 0.000) 0.010 3.597 ( 1.946 0.000 -0.000) 1.946 3.608 ( -5.528 -0.000 0.000) 5.528 3.619 ( -27.744 -0.000 0.000) 27.744 3.747 ( -40.766 -0.000 0.000) 40.766 3.809 ( -2.811 -0.000 0.000) 2.811 4.023 ( -4.884 -0.000 0.000) 4.884 4.030 ( 6.768 0.000 -0.000) 6.768 4.312 ( -7.377 -0.000 0.000) 7.377 4.472 ( -8.281 -0.000 0.000) 8.281 4.633 ( 8.370 0.000 -0.000) 8.370 4.655 ( -6.566 -0.000 0.000) 6.566 4.771 ( -10.676 -0.000 0.000) 10.676 4.796 ( -7.861 -0.000 0.000) 7.861 5.040 ( -18.232 -0.000 0.000) 18.232 5.050 ( -4.230 -0.000 0.000) 4.230 5.130 ( -12.759 -0.000 0.000) 12.759 5.451 ( 6.669 0.000 -0.000) 6.669 5.485 ( -19.779 -0.000 0.000) 19.779 5.493 ( 14.490 0.000 -0.000) 14.490 5.698 ( -0.331 -0.000 0.000) 0.331 5.750 ( 26.192 0.000 -0.000) 26.192 6.062 ( 22.239 0.000 -0.000) 22.239 6.315 ( -10.807 -0.000 0.000) 10.807 6.336 ( 30.128 0.000 -0.000) 30.128 6.478 ( -8.443 -0.000 0.000) 8.443 6.735 ( 10.000 0.000 -0.000) 10.000 6.884 ( -3.740 -0.000 0.000) 3.740 6.964 ( 10.705 0.000 -0.000) 10.705 7.284 ( 4.052 0.000 -0.000) 4.052 7.326 ( -7.285 -0.000 0.000) 7.285 7.352 ( -3.497 -0.000 0.000) 3.497 7.423 ( -11.300 -0.000 0.000) 11.300 7.476 ( -1.938 -0.000 0.000) 1.938 7.497 ( -2.570 -0.000 0.000) 2.570 7.609 ( 3.711 0.000 -0.000) 3.711 7.629 ( 25.679 0.000 -0.000) 25.679 7.676 ( -2.718 -0.000 0.000) 2.718 7.818 ( 2.343 0.000 -0.000) 2.343 8.068 ( -1.791 -0.000 0.000) 1.791 8.185 ( 20.273 0.000 -0.000) 20.273 8.348 ( -3.632 -0.000 0.000) 3.632 8.629 ( -3.412 -0.000 0.000) 3.412 8.642 ( -5.444 -0.000 0.000) 5.444 8.662 ( -21.263 -0.000 0.000) 21.263 8.672 ( -4.989 -0.000 0.000) 4.989 9.169 ( 5.895 0.000 -0.000) 5.895 9.289 ( 8.306 0.000 -0.000) 8.306 9.329 ( 4.497 0.000 -0.000) 4.497 9.449 ( 5.652 0.000 -0.000) 5.652 9.688 ( -8.659 -0.000 0.000) 8.659 9.696 ( -3.205 -0.000 0.000) 3.205 9.962 ( 3.837 0.000 -0.000) 3.837 9.976 ( 6.713 0.000 -0.000) 6.713 9.993 ( 17.717 0.000 -0.000) 17.717 10.239 ( 7.583 0.000 -0.000) 7.583 10.399 ( -7.692 -0.000 0.000) 7.692 10.505 ( -2.601 -0.000 0.000) 2.601 10.594 ( -5.550 -0.000 0.000) 5.550 10.870 ( -4.915 -0.000 0.000) 4.915 11.029 ( 1.317 0.000 -0.000) 1.317 11.102 ( -5.847 -0.000 0.000) 5.847 11.342 ( -12.371 -0.000 0.000) 12.371 12.309 ( -2.780 -0.000 0.000) 2.780 12.454 ( 13.961 0.000 -0.000) 13.961 12.479 ( 4.456 0.000 -0.000) 4.456 12.561 ( -1.448 -0.000 0.000) 1.448 12.701 ( 5.106 0.000 -0.000) 5.106 12.794 ( 4.023 0.000 -0.000) 4.023 13.045 ( 1.125 0.000 -0.000) 1.125 15.529 ( -1.596 -0.000 0.000) 1.596 15.603 ( 11.052 0.000 -0.000) 11.052 15.696 ( 16.810 0.000 -0.000) 16.810 16.181 ( 1.920 0.000 -0.000) 1.920 16.547 ( 1.081 0.000 -0.000) 1.081 16.576 ( 4.597 0.000 -0.000) 4.597 16.627 ( -1.630 -0.000 0.000) 1.630 16.664 ( 0.930 0.000 -0.000) 0.930 16.741 ( 1.821 0.000 -0.000) 1.821 16.843 ( 0.685 0.000 -0.000) 0.685 17.797 ( -13.046 -0.000 0.000) 13.046 17.984 ( -10.442 -0.000 0.000) 10.442 18.886 ( 6.386 0.000 -0.000) 6.386 19.558 ( 0.862 0.000 -0.000) 0.862 19.953 ( 0.260 0.000 -0.000) 0.260 20.743 ( -13.895 -0.000 0.000) 13.895 21.325 ( -6.051 -0.000 0.000) 6.051 21.326 ( 0.019 0.000 -0.000) 0.019 21.509 ( -6.721 -0.000 0.000) 6.721 21.847 ( 0.178 0.000 -0.000) 0.178 21.849 ( 9.688 0.000 -0.000) 9.688 22.053 ( -9.092 -0.000 0.000) 9.092 22.245 ( 10.290 0.000 -0.000) 10.290 23.523 ( 4.715 0.000 -0.000) 4.715 ======================= Grid point 38 (18/32) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -0.000 -0.000 33.135) 33.135 0.687 ( -0.000 -0.000 33.135) 33.135 1.204 ( -0.000 -0.000 57.514) 57.514 2.166 ( -0.000 -0.000 0.762) 0.762 2.196 ( 0.000 0.000 -2.047) 2.047 2.196 ( 0.000 0.000 -2.047) 2.047 2.232 ( 0.000 0.000 -0.146) 0.146 2.612 ( 0.000 0.000 -3.928) 3.928 2.612 ( 0.000 0.000 -3.928) 3.928 2.651 ( -0.000 -0.000 2.860) 2.860 2.718 ( -0.000 -0.000 2.103) 2.103 2.796 ( -0.000 -0.000 4.177) 4.177 2.796 ( -0.000 -0.000 4.177) 4.177 2.815 ( 0.000 0.000 -0.247) 0.247 2.864 ( -0.000 -0.000 1.142) 1.142 2.973 ( -0.000 -0.000 1.897) 1.897 2.973 ( -0.000 -0.000 1.897) 1.897 3.080 ( -0.000 -0.000 14.460) 14.460 3.080 ( -0.000 -0.000 14.460) 14.460 3.181 ( 0.000 0.000 -6.498) 6.498 3.221 ( -0.000 -0.000 0.377) 0.377 3.259 ( 0.000 0.000 -2.431) 2.431 3.352 ( 0.000 0.000 -5.383) 5.383 3.352 ( 0.000 0.000 -5.383) 5.383 3.469 ( -0.000 -0.000 0.942) 0.942 3.469 ( -0.000 -0.000 0.942) 0.942 3.471 ( -0.000 -0.000 0.996) 0.996 3.651 ( -0.000 -0.000 9.805) 9.805 3.924 ( 0.000 0.000 -4.443) 4.443 3.924 ( 0.000 0.000 -4.443) 4.443 3.976 ( 0.000 0.000 -12.335) 12.335 4.024 ( 0.000 0.000 -2.442) 2.442 4.156 ( -0.000 -0.000 0.117) 0.117 4.156 ( -0.000 -0.000 0.117) 0.117 4.415 ( -0.000 -0.000 6.909) 6.909 4.551 ( 0.000 0.000 -2.053) 2.053 4.551 ( 0.000 0.000 -2.053) 2.053 4.722 ( 0.000 0.000 -4.320) 4.320 4.745 ( 0.000 0.000 -13.790) 13.790 4.745 ( 0.000 0.000 -13.790) 13.790 5.160 ( 0.000 0.000 -30.706) 30.706 5.300 ( -0.000 -0.000 20.447) 20.447 5.936 ( -0.000 -0.000 17.105) 17.105 5.936 ( -0.000 -0.000 17.105) 17.105 6.371 ( -0.000 -0.000 16.749) 16.749 6.388 ( 0.000 0.000 -2.762) 2.762 6.481 ( 0.000 0.000 -9.377) 9.377 6.481 ( 0.000 0.000 -9.377) 9.377 6.759 ( -0.000 -0.000 1.929) 1.929 6.759 ( -0.000 -0.000 1.929) 1.929 7.183 ( -0.000 -0.000 3.990) 3.990 7.183 ( -0.000 -0.000 3.990) 3.990 7.232 ( 0.000 0.000 -1.922) 1.922 7.232 ( 0.000 0.000 -1.922) 1.922 7.272 ( 0.000 0.000 -0.391) 0.391 7.381 ( -0.000 -0.000 6.096) 6.096 7.538 ( 0.000 0.000 -0.337) 0.337 7.538 ( 0.000 0.000 -0.337) 0.337 7.645 ( 0.000 0.000 -0.509) 0.509 7.734 ( 0.000 0.000 -2.579) 2.579 7.734 ( 0.000 0.000 -2.579) 2.579 7.876 ( 0.000 0.000 -7.622) 7.622 8.112 ( -0.000 -0.000 6.606) 6.606 8.112 ( -0.000 -0.000 6.606) 6.606 8.131 ( 0.000 0.000 -6.740) 6.740 8.455 ( 0.000 0.000 -0.103) 0.103 8.455 ( 0.000 0.000 -0.103) 0.103 8.551 ( -0.000 -0.000 0.599) 0.599 8.743 ( 0.000 0.000 -21.340) 21.340 8.778 ( 0.000 0.000 -30.252) 30.252 9.256 ( 0.000 0.000 -12.155) 12.155 9.256 ( 0.000 0.000 -12.155) 12.155 9.551 ( -0.000 -0.000 2.425) 2.425 9.551 ( -0.000 -0.000 2.425) 2.425 10.108 ( -0.000 -0.000 20.090) 20.090 10.172 ( -0.000 -0.000 12.194) 12.194 10.257 ( -0.000 -0.000 6.352) 6.352 10.257 ( -0.000 -0.000 6.352) 6.352 10.332 ( 0.000 0.000 -7.080) 7.080 10.332 ( 0.000 0.000 -7.080) 7.080 10.557 ( -0.000 -0.000 0.286) 0.286 10.698 ( -0.000 -0.000 6.460) 6.460 10.698 ( -0.000 -0.000 6.460) 6.460 10.947 ( -0.000 -0.000 5.864) 5.864 11.032 ( 0.000 0.000 -1.878) 1.878 11.032 ( 0.000 0.000 -1.878) 1.878 12.363 ( 0.000 0.000 -0.473) 0.473 12.423 ( 0.000 0.000 -4.663) 4.663 12.554 ( 0.000 0.000 -7.207) 7.207 12.554 ( 0.000 0.000 -7.207) 7.207 12.899 ( -0.000 -0.000 6.955) 6.955 12.899 ( -0.000 -0.000 6.955) 6.955 13.259 ( 0.000 0.000 -3.153) 3.153 15.538 ( -0.000 -0.000 7.417) 7.417 16.148 ( -0.000 -0.000 0.674) 0.674 16.590 ( 0.000 0.000 -0.032) 0.032 16.590 ( 0.000 0.000 -0.032) 0.032 16.618 ( 0.000 0.000 -6.004) 6.004 16.695 ( -0.000 -0.000 0.999) 0.999 16.695 ( -0.000 -0.000 0.999) 0.999 16.696 ( -0.000 -0.000 2.607) 2.607 16.826 ( -0.000 -0.000 1.735) 1.735 16.854 ( 0.000 0.000 -0.643) 0.643 16.854 ( 0.000 0.000 -0.643) 0.643 17.501 ( -0.000 -0.000 0.446) 0.446 17.919 ( 0.000 0.000 -12.129) 12.129 19.207 ( -0.000 -0.000 17.207) 17.207 20.224 ( -0.000 -0.000 0.338) 0.338 21.074 ( 0.000 0.000 -5.195) 5.195 21.151 ( -0.000 -0.000 0.091) 0.091 21.325 ( -0.000 -0.000 0.871) 0.871 21.330 ( -0.000 -0.000 0.190) 0.190 21.330 ( -0.000 -0.000 0.190) 0.190 22.121 ( 0.000 0.000 -16.576) 16.576 22.189 ( -0.000 -0.000 1.538) 1.538 22.560 ( -0.000 -0.000 3.540) 3.540 23.705 ( -0.000 -0.000 3.477) 3.477 ======================= Grid point 39 (19/32) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 13.576 -0.000 12.970) 18.776 1.681 ( 10.387 -0.000 12.441) 16.207 2.002 ( -0.899 0.000 -1.514) 1.760 2.011 ( -3.106 0.000 -2.643) 4.078 2.081 ( -3.085 -0.000 1.508) 3.434 2.214 ( -12.975 -0.000 -2.081) 13.141 2.218 ( -3.230 -0.000 -0.093) 3.232 2.490 ( -6.197 0.000 -3.638) 7.186 2.501 ( -0.881 -0.000 3.531) 3.639 2.574 ( 0.920 0.000 -4.085) 4.188 2.727 ( -1.871 -0.000 3.127) 3.644 2.806 ( -0.576 -0.000 0.199) 0.609 2.918 ( -1.195 -0.000 7.242) 7.339 2.924 ( 0.629 -0.000 3.715) 3.768 3.008 ( -1.991 0.000 -1.391) 2.429 3.027 ( -0.242 -0.000 0.068) 0.251 3.155 ( 3.465 0.000 -0.482) 3.498 3.219 ( 2.499 0.000 -3.554) 4.345 3.247 ( 10.375 -0.000 5.030) 11.530 3.334 ( 6.460 0.000 1.058) 6.546 3.365 ( 3.034 0.000 -2.033) 3.653 3.447 ( -0.518 -0.000 1.882) 1.952 3.461 ( 2.442 0.000 -3.194) 4.020 3.580 ( -2.532 -0.000 0.330) 2.553 3.612 ( 2.233 -0.000 4.412) 4.945 3.705 ( 1.118 0.000 0.293) 1.156 3.774 ( 13.360 0.000 0.422) 13.367 3.874 ( 31.412 0.000 0.186) 31.412 3.920 ( -1.333 0.000 -5.080) 5.252 3.992 ( 8.211 0.000 -1.675) 8.380 4.151 ( 12.144 0.000 -6.094) 13.588 4.179 ( -0.930 -0.000 0.628) 1.123 4.344 ( 2.571 0.000 -2.461) 3.559 4.412 ( 4.753 -0.000 8.912) 10.101 4.445 ( 22.075 0.000 -5.006) 22.635 4.617 ( 5.929 0.000 -3.549) 6.910 4.680 ( -4.012 -0.000 11.571) 12.247 4.790 ( 13.451 0.000 -1.787) 13.570 5.026 ( 19.435 0.000 4.193) 19.882 5.075 ( 17.636 0.000 -5.256) 18.403 5.452 ( 19.150 0.000 -0.156) 19.151 5.537 ( -1.909 -0.000 4.382) 4.780 5.624 ( -36.487 -0.000 0.194) 36.487 5.735 ( -6.982 -0.000 4.392) 8.249 5.910 ( 1.468 0.000 -22.514) 22.562 5.948 ( -22.097 -0.000 0.786) 22.111 6.240 ( 4.868 0.000 -5.367) 7.246 6.337 ( -30.624 -0.000 1.740) 30.673 6.582 ( 1.536 -0.000 8.698) 8.832 6.797 ( -7.566 -0.000 2.802) 8.068 6.887 ( -2.334 -0.000 13.656) 13.854 7.035 ( -8.751 -0.000 -2.731) 9.168 7.152 ( -1.386 0.000 -0.468) 1.463 7.322 ( -5.061 0.000 -8.038) 9.499 7.349 ( 6.206 0.000 0.142) 6.207 7.389 ( -1.080 -0.000 5.697) 5.798 7.528 ( -0.675 0.000 -2.301) 2.398 7.531 ( 0.636 -0.000 1.919) 2.022 7.671 ( -1.713 -0.000 0.110) 1.717 7.706 ( -1.035 -0.000 1.115) 1.521 7.752 ( 4.555 -0.000 3.474) 5.729 7.935 ( -6.415 0.000 -6.124) 8.869 8.109 ( 6.570 0.000 -10.461) 12.353 8.186 ( -2.609 -0.000 1.289) 2.909 8.205 ( -3.566 0.000 -1.200) 3.763 8.417 ( 5.271 0.000 -6.738) 8.555 8.554 ( 5.655 0.000 -2.338) 6.120 8.603 ( 11.662 0.000 1.077) 11.711 8.786 ( 1.425 -0.000 3.917) 4.168 8.793 ( 23.684 0.000 -4.489) 24.106 9.046 ( 10.193 0.000 -10.223) 14.436 9.186 ( 5.149 0.000 -5.795) 7.752 9.403 ( -12.120 -0.000 7.192) 14.093 9.649 ( 6.158 0.000 -0.357) 6.168 9.731 ( -13.075 0.000 -8.275) 15.473 10.004 ( -13.131 -0.000 8.227) 15.496 10.029 ( -8.370 -0.000 -0.281) 8.375 10.170 ( -2.682 -0.000 -0.734) 2.781 10.213 ( -10.880 -0.000 1.416) 10.972 10.567 ( -2.762 -0.000 8.588) 9.022 10.593 ( -2.653 -0.000 3.757) 4.599 10.817 ( 4.332 -0.000 4.343) 6.134 10.887 ( 4.224 0.000 -1.203) 4.392 10.930 ( -1.898 0.000 -3.764) 4.215 11.125 ( 4.501 0.000 0.677) 4.552 11.473 ( 11.598 -0.000 5.297) 12.751 12.191 ( -9.143 0.000 -3.359) 9.740 12.360 ( 3.393 0.000 -6.443) 7.282 12.368 ( 1.266 0.000 0.352) 1.314 12.484 ( 1.853 0.000 -3.355) 3.833 12.788 ( -8.920 -0.000 4.380) 9.937 12.838 ( -6.742 -0.000 2.189) 7.088 13.071 ( -0.943 0.000 -1.441) 1.722 15.489 ( -5.053 0.000 -1.997) 5.433 15.599 ( -12.391 -0.000 1.209) 12.450 15.851 ( -15.868 -0.000 4.476) 16.488 16.138 ( -2.822 -0.000 -0.055) 2.823 16.599 ( -1.209 0.000 -0.654) 1.375 16.619 ( 1.234 0.000 -0.136) 1.242 16.630 ( -3.427 -0.000 1.709) 3.829 16.690 ( -1.300 -0.000 0.717) 1.484 16.693 ( -3.873 -0.000 -0.331) 3.888 16.830 ( -0.157 0.000 -0.427) 0.455 17.808 ( 15.223 0.000 1.061) 15.260 17.963 ( 9.930 0.000 -2.075) 10.145 18.574 ( 17.466 0.000 -13.562) 22.113 19.524 ( -4.576 -0.000 17.027) 17.631 20.066 ( -4.874 0.000 -5.279) 7.185 20.956 ( 1.540 -0.000 5.102) 5.330 21.245 ( 10.201 0.000 0.684) 10.224 21.329 ( -0.159 -0.000 0.093) 0.184 21.501 ( 7.764 0.000 -2.489) 8.153 21.573 ( 2.767 0.000 -2.811) 3.944 21.882 ( -1.405 0.000 -3.777) 4.030 22.010 ( -3.621 -0.000 0.406) 3.644 22.459 ( -5.258 -0.000 -1.120) 5.376 23.531 ( -6.940 -0.000 2.241) 7.293 ======================= Grid point 44 (20/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 10.164 10.164 8.329) 16.613 1.784 ( 8.135 8.135 7.312) 13.632 1.896 ( -1.532 -1.532 1.075) 2.418 1.949 ( -1.560 -1.560 -2.415) 3.271 2.103 ( -0.449 -0.449 1.348) 1.490 2.194 ( -0.894 -0.894 -3.477) 3.700 2.260 ( -4.668 -4.668 3.506) 7.475 2.261 ( -8.870 -8.870 -1.170) 12.598 2.388 ( -1.745 -1.745 -3.881) 4.599 2.539 ( -0.047 -0.047 -0.257) 0.265 2.624 ( -2.883 -2.883 1.570) 4.369 2.644 ( -3.746 -3.746 1.445) 5.492 2.753 ( -0.868 -0.868 1.076) 1.633 2.946 ( -0.692 -0.692 -0.564) 1.129 2.966 ( -0.376 -0.376 -7.605) 7.623 3.047 ( -2.519 -2.519 -1.874) 4.026 3.155 ( -4.056 -4.056 -0.304) 5.744 3.245 ( 0.580 0.580 -2.174) 2.324 3.269 ( -1.403 -1.403 -0.321) 2.010 3.444 ( 5.691 5.691 7.540) 11.028 3.496 ( 1.113 1.113 6.000) 6.203 3.534 ( 4.702 4.702 2.781) 7.208 3.543 ( 4.462 4.462 -4.796) 7.926 3.579 ( 3.046 3.046 -1.786) 4.663 3.723 ( 7.681 7.681 6.151) 12.484 3.796 ( 8.852 8.852 1.572) 12.617 3.996 ( 4.061 4.061 12.189) 13.474 4.016 ( 11.572 11.572 8.261) 18.332 4.318 ( 13.930 13.930 2.632) 19.875 4.396 ( 1.568 1.568 -1.508) 2.682 4.510 ( 11.099 11.099 -4.558) 16.345 4.548 ( 6.849 6.849 -1.982) 9.886 4.576 ( -4.515 -4.515 2.798) 6.971 4.637 ( 13.036 13.036 -7.636) 19.955 4.678 ( 1.482 1.482 -3.717) 4.267 4.852 ( 7.875 7.875 -8.063) 13.750 4.944 ( 7.311 7.311 -3.770) 11.006 5.063 ( 9.727 9.727 4.853) 14.587 5.215 ( 2.180 2.180 -11.522) 11.927 5.219 ( 8.051 8.051 4.904) 12.397 5.402 ( 8.537 8.537 -0.010) 12.073 5.546 ( 9.142 9.142 -3.172) 13.312 5.579 ( -5.413 -5.413 -4.777) 9.023 5.745 ( -7.645 -7.645 -3.042) 11.232 5.748 ( -0.290 -0.290 6.419) 6.432 5.926 ( -9.833 -9.833 0.545) 13.917 6.074 ( -12.592 -12.592 -5.225) 18.559 6.101 ( -8.693 -8.693 1.818) 12.428 6.360 ( 6.036 6.036 -0.989) 8.593 6.663 ( -5.118 -5.118 2.775) 7.751 6.750 ( 1.332 1.332 7.247) 7.487 6.821 ( -2.076 -2.076 -2.541) 3.883 6.924 ( -5.399 -5.399 0.865) 7.684 7.136 ( -6.337 -6.337 -4.412) 9.989 7.264 ( 0.455 0.455 -2.098) 2.195 7.463 ( 1.586 1.586 6.095) 6.495 7.588 ( 0.680 0.680 5.655) 5.736 7.652 ( 2.507 2.507 -4.172) 5.475 7.727 ( 1.664 1.664 -3.257) 4.018 7.744 ( -0.265 -0.265 1.210) 1.267 7.813 ( -8.242 -8.242 2.629) 11.948 7.879 ( -6.033 -6.033 2.082) 8.782 7.997 ( 2.701 2.701 -4.128) 5.624 8.112 ( -2.907 -2.907 5.849) 7.149 8.176 ( -3.949 -3.949 0.884) 5.654 8.609 ( 4.786 4.786 7.983) 10.467 8.634 ( 0.148 0.148 -1.939) 1.951 8.737 ( 4.319 4.319 -7.316) 9.530 8.921 ( -6.366 -6.366 -2.720) 9.405 8.976 ( -0.525 -0.525 -2.773) 2.870 9.024 ( 2.184 2.184 -4.922) 5.811 9.222 ( 1.914 1.914 2.934) 3.992 9.467 ( 3.157 3.157 -0.041) 4.465 9.572 ( -3.494 -3.494 -1.573) 5.185 9.744 ( 2.272 2.272 -9.107) 9.657 9.848 ( -2.949 -2.949 -4.754) 6.325 9.992 ( -6.159 -6.159 5.047) 10.067 10.183 ( 0.264 0.264 1.614) 1.656 10.312 ( 5.438 5.438 2.620) 8.125 10.333 ( -2.994 -2.994 2.059) 4.708 10.532 ( 2.217 2.217 6.266) 7.007 10.718 ( -2.232 -2.232 -2.323) 3.919 10.937 ( 1.103 1.103 2.179) 2.680 10.998 ( -1.296 -1.296 0.176) 1.841 11.115 ( 4.291 4.291 0.483) 6.087 11.595 ( 10.434 10.434 2.075) 14.901 12.283 ( -1.368 -1.368 0.331) 1.963 12.298 ( -5.005 -5.005 -6.350) 9.509 12.346 ( -3.242 -3.242 -4.542) 6.454 12.510 ( -9.178 -9.178 -0.652) 12.997 12.567 ( 0.707 0.707 -1.322) 1.657 12.659 ( -3.894 -3.894 8.837) 10.412 12.819 ( -4.909 -4.909 -1.081) 7.026 15.165 ( -6.450 -6.450 -0.909) 9.167 15.284 ( -13.331 -13.331 1.545) 18.916 15.305 ( -9.302 -9.302 1.029) 13.195 16.068 ( -1.145 -1.145 1.174) 2.000 16.148 ( -2.538 -2.538 0.098) 3.590 16.161 ( -1.526 -1.526 -0.960) 2.362 16.198 ( -5.409 -5.409 -0.249) 7.653 16.948 ( 1.553 1.553 0.681) 2.299 17.631 ( 13.863 13.863 -0.390) 19.609 17.755 ( 9.980 9.980 0.317) 14.117 17.840 ( 5.548 5.548 -0.765) 7.884 18.542 ( 9.313 9.313 0.540) 13.181 18.788 ( -1.333 -1.333 -6.346) 6.620 19.299 ( 1.112 1.112 -0.108) 1.576 19.984 ( -2.701 -2.701 1.601) 4.141 20.967 ( 5.575 5.575 6.782) 10.399 21.137 ( -2.988 -2.988 -0.021) 4.226 21.372 ( -0.417 -0.417 -8.720) 8.740 21.614 ( 5.074 5.074 0.071) 7.176 21.706 ( -5.222 -5.222 5.244) 9.057 21.838 ( 2.634 2.634 -3.699) 5.250 21.923 ( -3.297 -3.297 -4.689) 6.613 22.385 ( 0.620 0.620 8.431) 8.476 23.341 ( -5.352 -5.352 -1.593) 7.734 ======================= Grid point 46 (21/32) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -2.846 15.750 0.000) 16.005 1.818 ( 1.838 11.542 0.000) 11.688 1.956 ( -3.263 2.805 0.000) 4.303 1.973 ( -1.293 2.633 0.000) 2.933 2.035 ( 2.368 -0.376 -0.000) 2.398 2.119 ( 0.923 -5.365 -0.000) 5.444 2.175 ( 2.000 -4.667 -0.000) 5.078 2.372 ( -8.800 -4.133 0.000) 9.723 2.382 ( -0.556 1.862 0.000) 1.944 2.562 ( -0.393 -2.353 -0.000) 2.386 2.686 ( -2.739 2.757 0.000) 3.886 2.785 ( -2.799 -0.357 0.000) 2.822 2.797 ( -8.773 4.737 0.000) 9.971 2.935 ( -2.599 0.378 0.000) 2.626 3.050 ( -1.140 -3.496 -0.000) 3.677 3.095 ( -1.412 -3.051 -0.000) 3.362 3.179 ( 0.001 0.273 0.000) 0.273 3.253 ( -1.381 -0.981 0.000) 1.693 3.278 ( 12.681 3.161 -0.000) 13.069 3.292 ( -2.542 -2.526 0.000) 3.584 3.374 ( -1.083 0.615 0.000) 1.245 3.454 ( 2.397 5.517 0.000) 6.015 3.544 ( 6.282 -1.011 -0.000) 6.363 3.592 ( 6.924 4.719 -0.000) 8.379 3.610 ( 2.450 9.380 0.000) 9.694 3.802 ( 3.215 0.253 -0.000) 3.225 3.868 ( 15.057 3.031 -0.000) 15.359 3.980 ( -0.918 0.172 0.000) 0.934 4.250 ( 21.937 -3.027 -0.000) 22.145 4.319 ( 8.779 2.155 -0.000) 9.040 4.364 ( 10.598 5.058 -0.000) 11.743 4.390 ( -2.506 -11.528 -0.000) 11.797 4.550 ( 5.595 2.614 -0.000) 6.175 4.684 ( 0.658 10.430 0.000) 10.450 4.799 ( 2.872 -33.436 -0.000) 33.559 4.812 ( 7.483 9.345 0.000) 11.972 4.928 ( 4.636 6.041 0.000) 7.615 4.984 ( 6.007 5.165 -0.000) 7.923 5.126 ( 6.398 -16.610 -0.000) 17.800 5.308 ( 4.001 15.406 0.000) 15.917 5.407 ( -3.870 -13.192 -0.000) 13.748 5.490 ( -0.912 -1.174 -0.000) 1.487 5.548 ( 1.530 5.999 0.000) 6.191 5.578 ( 1.145 -1.437 -0.000) 1.837 5.619 ( -0.759 -5.502 -0.000) 5.554 5.824 ( 2.409 -0.257 -0.000) 2.423 5.844 ( 1.256 1.305 0.000) 1.811 6.432 ( 0.647 -6.804 -0.000) 6.834 6.577 ( -14.366 0.383 0.000) 14.371 6.714 ( -9.927 8.691 0.000) 13.194 6.739 ( -1.684 11.563 0.000) 11.685 7.006 ( -3.107 -1.807 0.000) 3.595 7.075 ( -0.542 -12.021 -0.000) 12.034 7.176 ( -2.391 -3.047 -0.000) 3.872 7.244 ( -11.414 7.544 0.000) 13.682 7.441 ( -1.440 1.684 0.000) 2.215 7.514 ( 0.414 -0.412 -0.000) 0.584 7.565 ( 6.682 0.067 -0.000) 6.683 7.634 ( 3.816 6.797 0.000) 7.795 7.704 ( -1.942 -13.850 -0.000) 13.985 7.782 ( 1.249 0.163 -0.000) 1.260 7.823 ( 3.707 2.880 -0.000) 4.694 7.933 ( 7.227 9.002 0.000) 11.544 8.154 ( 1.738 4.568 0.000) 4.888 8.326 ( -4.230 -1.798 0.000) 4.596 8.530 ( -6.231 -2.198 0.000) 6.608 8.555 ( -1.413 -5.439 -0.000) 5.620 8.870 ( 7.171 -1.707 -0.000) 7.371 8.946 ( -5.243 -11.580 -0.000) 12.711 9.052 ( -4.836 1.336 0.000) 5.017 9.148 ( -6.266 -3.425 0.000) 7.141 9.188 ( -0.863 8.595 0.000) 8.638 9.205 ( 4.442 -14.885 -0.000) 15.534 9.582 ( 3.123 -9.007 -0.000) 9.534 9.727 ( -7.905 6.520 0.000) 10.247 9.877 ( 1.270 -11.712 -0.000) 11.781 10.040 ( 7.020 14.005 0.000) 15.665 10.058 ( 9.091 -0.962 -0.000) 9.141 10.161 ( 4.080 2.733 -0.000) 4.911 10.453 ( -7.916 3.413 0.000) 8.620 10.597 ( -1.140 9.230 0.000) 9.300 10.747 ( 1.521 0.495 -0.000) 1.599 10.896 ( -1.435 -0.092 0.000) 1.438 11.041 ( 5.440 -0.538 -0.000) 5.467 11.126 ( -4.430 0.731 0.000) 4.490 11.622 ( 4.998 7.206 0.000) 8.769 12.173 ( -0.864 -9.513 -0.000) 9.552 12.296 ( -2.615 -1.509 0.000) 3.020 12.413 ( 2.201 -2.854 -0.000) 3.604 12.516 ( -4.948 -7.028 -0.000) 8.595 12.650 ( -1.378 7.001 0.000) 7.135 12.680 ( -8.953 2.279 0.000) 9.239 12.956 ( -7.031 0.928 0.000) 7.092 15.333 ( -11.615 -5.511 0.000) 12.857 15.369 ( -8.392 1.519 0.000) 8.528 15.472 ( -15.235 6.764 0.000) 16.669 16.150 ( -0.290 -0.802 -0.000) 0.853 16.204 ( -11.320 2.270 0.000) 11.546 16.279 ( -12.469 -0.506 0.000) 12.479 16.296 ( -12.811 -0.167 0.000) 12.812 16.878 ( 7.518 1.106 -0.000) 7.599 17.267 ( 29.075 1.748 -0.000) 29.127 17.344 ( 29.386 -3.711 -0.000) 29.619 17.951 ( -0.085 1.376 0.000) 1.379 18.249 ( 15.673 -2.601 -0.000) 15.888 18.732 ( 0.590 -9.240 -0.000) 9.258 19.546 ( -5.956 6.455 0.000) 8.783 19.945 ( 0.038 -0.500 -0.000) 0.502 20.996 ( 3.816 7.360 0.000) 8.291 21.226 ( -6.975 -0.034 0.000) 6.975 21.489 ( 2.304 1.702 -0.000) 2.864 21.552 ( -6.012 -10.780 -0.000) 12.343 21.593 ( 4.065 0.217 -0.000) 4.071 21.848 ( 0.174 -0.828 -0.000) 0.846 22.031 ( -2.816 -5.633 -0.000) 6.297 22.277 ( 1.614 8.598 0.000) 8.748 23.416 ( -5.054 0.205 0.000) 5.059 ======================= Grid point 47 (22/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -0.000 -0.000 2.469) 2.469 1.813 ( -0.000 -0.000 0.186) 0.186 1.817 ( 0.000 0.000 -3.344) 3.344 1.977 ( -0.000 -0.000 0.442) 0.442 2.000 ( -0.000 -0.000 0.069) 0.069 2.104 ( -0.000 -0.000 3.949) 3.949 2.169 ( -0.000 -0.000 -2.226) 2.226 2.276 ( -0.000 -0.000 4.759) 4.759 2.385 ( -0.000 -0.000 -5.094) 5.094 2.489 ( 0.000 0.000 2.312) 2.312 2.528 ( -0.000 -0.000 -2.683) 2.683 2.545 ( -0.000 -0.000 -2.353) 2.353 2.749 ( -0.000 -0.000 2.732) 2.732 2.925 ( -0.000 -0.000 0.047) 0.047 2.971 ( -0.000 -0.000 1.794) 1.794 2.992 ( -0.000 -0.000 -0.095) 0.095 3.002 ( 0.000 0.000 -5.550) 5.550 3.243 ( -0.000 -0.000 -1.649) 1.649 3.251 ( -0.000 -0.000 -2.751) 2.751 3.468 ( -0.000 -0.000 10.368) 10.368 3.518 ( -0.000 -0.000 6.607) 6.607 3.640 ( 0.000 0.000 -4.949) 4.949 3.642 ( -0.000 -0.000 -0.498) 0.498 3.654 ( -0.000 -0.000 -7.501) 7.501 3.850 ( -0.000 -0.000 3.966) 3.966 3.971 ( -0.000 -0.000 -7.412) 7.412 4.099 ( -0.000 -0.000 4.513) 4.513 4.363 ( -0.000 -0.000 15.482) 15.482 4.375 ( 0.000 0.000 10.340) 10.340 4.458 ( -0.000 -0.000 6.838) 6.838 4.476 ( -0.000 -0.000 -0.097) 0.097 4.748 ( -0.000 -0.000 -8.536) 8.536 4.791 ( -0.000 -0.000 -7.036) 7.036 4.819 ( -0.000 -0.000 -11.183) 11.183 4.909 ( -0.000 -0.000 -1.416) 1.416 5.120 ( -0.000 -0.000 -0.695) 0.695 5.136 ( -0.000 -0.000 10.387) 10.387 5.143 ( -0.000 -0.000 -0.872) 0.872 5.425 ( -0.000 -0.000 8.319) 8.319 5.475 ( 0.000 0.000 -18.392) 18.392 5.550 ( -0.000 -0.000 0.687) 0.687 5.560 ( -0.000 -0.000 0.344) 0.344 5.565 ( 0.000 0.000 1.487) 1.487 5.649 ( -0.000 -0.000 -3.095) 3.095 5.655 ( -0.000 -0.000 -5.314) 5.314 5.689 ( -0.000 -0.000 -2.668) 2.668 5.690 ( -0.000 -0.000 -7.007) 7.007 6.064 ( -0.000 -0.000 6.473) 6.473 6.557 ( -0.000 -0.000 3.950) 3.950 6.566 ( -0.000 -0.000 1.693) 1.693 6.749 ( -0.000 -0.000 0.930) 0.930 6.813 ( -0.000 -0.000 -0.504) 0.504 6.838 ( -0.000 -0.000 0.936) 0.936 7.038 ( -0.000 -0.000 -5.547) 5.547 7.337 ( 0.000 0.000 3.566) 3.566 7.377 ( 0.000 0.000 -1.298) 1.298 7.538 ( -0.000 -0.000 2.250) 2.250 7.606 ( -0.000 -0.000 4.994) 4.994 7.632 ( 0.000 0.000 2.171) 2.171 7.791 ( -0.000 -0.000 -1.465) 1.465 7.793 ( 0.000 0.000 -1.821) 1.821 7.795 ( -0.000 -0.000 4.233) 4.233 7.904 ( -0.000 -0.000 -5.298) 5.298 7.928 ( -0.000 -0.000 -2.851) 2.851 8.272 ( -0.000 -0.000 5.696) 5.696 8.640 ( -0.000 -0.000 1.620) 1.620 8.656 ( -0.000 -0.000 3.197) 3.197 8.734 ( -0.000 -0.000 -3.264) 3.264 8.800 ( 0.000 0.000 -6.984) 6.984 9.024 ( -0.000 -0.000 3.374) 3.374 9.086 ( -0.000 -0.000 -1.375) 1.375 9.304 ( -0.000 -0.000 8.338) 8.338 9.492 ( -0.000 -0.000 -2.138) 2.138 9.495 ( -0.000 -0.000 -2.126) 2.126 9.626 ( -0.000 -0.000 6.506) 6.506 9.853 ( -0.000 -0.000 -1.501) 1.501 10.047 ( -0.000 -0.000 -10.369) 10.369 10.120 ( -0.000 -0.000 -2.881) 2.881 10.433 ( 0.000 0.000 5.790) 5.790 10.477 ( -0.000 -0.000 4.665) 4.665 10.489 ( -0.000 -0.000 0.912) 0.912 10.572 ( -0.000 -0.000 -7.239) 7.239 10.942 ( -0.000 -0.000 2.220) 2.220 10.961 ( -0.000 -0.000 0.061) 0.061 11.246 ( -0.000 -0.000 -0.335) 0.335 11.968 ( 0.000 0.000 -0.069) 0.069 12.108 ( -0.000 -0.000 1.313) 1.313 12.165 ( -0.000 -0.000 -4.538) 4.538 12.241 ( -0.000 -0.000 0.044) 0.044 12.316 ( -0.000 -0.000 -1.999) 1.999 12.573 ( -0.000 -0.000 8.530) 8.530 12.575 ( -0.000 -0.000 1.796) 1.796 12.725 ( -0.000 -0.000 -5.801) 5.801 15.001 ( -0.000 -0.000 1.321) 1.321 15.029 ( -0.000 -0.000 -1.259) 1.259 15.102 ( -0.000 -0.000 0.000) 0.000 16.060 ( -0.000 -0.000 0.690) 0.690 16.073 ( -0.000 -0.000 -0.503) 0.503 16.102 ( -0.000 -0.000 1.541) 1.541 16.139 ( -0.000 -0.000 -1.756) 1.756 16.982 ( -0.000 -0.000 -0.097) 0.097 17.953 ( -0.000 -0.000 0.859) 0.859 17.957 ( -0.000 -0.000 -0.042) 0.042 17.975 ( -0.000 -0.000 0.042) 0.042 18.735 ( -0.000 -0.000 0.586) 0.586 18.748 ( -0.000 -0.000 -0.606) 0.606 19.320 ( -0.000 -0.000 -0.764) 0.764 19.935 ( -0.000 -0.000 -0.766) 0.766 21.067 ( -0.000 -0.000 -0.000) 0.000 21.100 ( -0.000 -0.000 5.269) 5.269 21.230 ( -0.000 -0.000 -6.793) 6.793 21.689 ( -0.000 -0.000 3.165) 3.165 21.739 ( -0.000 -0.000 -1.666) 1.666 21.805 ( -0.000 -0.000 -0.094) 0.094 21.888 ( -0.000 -0.000 -2.113) 2.113 22.430 ( -0.000 -0.000 4.368) 4.368 23.216 ( -0.000 -0.000 -1.540) 1.540 ======================= Grid point 50 (23/32) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 0.268 -0.268 -0.000) 0.379 1.886 ( -4.189 4.189 0.000) 5.924 1.898 ( -3.754 3.754 0.000) 5.309 1.956 ( 2.094 -2.094 -0.000) 2.962 2.025 ( -2.282 2.282 0.000) 3.227 2.130 ( 3.478 -3.478 -0.000) 4.918 2.210 ( -8.580 8.580 0.000) 12.133 2.268 ( -2.376 2.376 0.000) 3.360 2.371 ( -0.578 0.578 0.000) 0.817 2.495 ( -1.525 1.525 0.000) 2.157 2.709 ( -3.295 3.295 0.000) 4.660 2.723 ( -1.529 1.529 0.000) 2.163 2.762 ( -7.057 7.057 0.000) 9.980 2.878 ( -1.265 1.265 0.000) 1.789 2.980 ( 0.137 -0.137 -0.000) 0.193 2.997 ( -0.355 0.355 0.000) 0.502 3.149 ( 0.320 -0.320 -0.000) 0.452 3.215 ( 2.520 -2.520 -0.000) 3.564 3.246 ( 0.502 -0.502 -0.000) 0.711 3.363 ( -1.395 1.395 0.000) 1.972 3.446 ( 7.200 -7.200 -0.000) 10.183 3.501 ( -1.405 1.405 0.000) 1.988 3.626 ( 4.216 -4.216 -0.000) 5.962 3.713 ( 1.818 -1.818 -0.000) 2.571 3.833 ( 0.138 -0.138 -0.000) 0.196 3.848 ( 6.980 -6.980 -0.000) 9.872 4.084 ( 2.895 -2.895 -0.000) 4.093 4.091 ( 5.016 -5.016 -0.000) 7.093 4.123 ( 0.872 -0.872 -0.000) 1.234 4.394 ( 19.143 -19.143 -0.000) 27.072 4.467 ( 1.420 -1.420 -0.000) 2.008 4.512 ( -5.065 5.065 0.000) 7.163 4.569 ( 17.483 -17.483 -0.000) 24.725 4.626 ( 13.269 -13.269 -0.000) 18.766 4.825 ( 2.825 -2.825 -0.000) 3.996 4.870 ( 23.993 -23.993 -0.000) 33.931 4.968 ( 9.441 -9.441 -0.000) 13.351 5.078 ( -4.093 4.093 0.000) 5.788 5.183 ( 9.881 -9.881 -0.000) 13.974 5.280 ( 12.317 -12.317 -0.000) 17.419 5.315 ( -2.019 2.019 0.000) 2.856 5.434 ( 4.645 -4.645 -0.000) 6.569 5.451 ( 3.940 -3.940 -0.000) 5.572 5.662 ( -5.277 5.277 0.000) 7.463 5.807 ( 0.536 -0.536 -0.000) 0.758 6.006 ( -11.874 11.874 0.000) 16.792 6.090 ( -12.056 12.056 0.000) 17.050 6.183 ( -11.565 11.565 0.000) 16.356 6.230 ( 12.651 -12.651 -0.000) 17.891 6.743 ( -6.356 6.356 0.000) 8.989 6.807 ( -4.714 4.714 0.000) 6.666 6.860 ( -8.793 8.793 0.000) 12.435 7.015 ( -6.841 6.841 0.000) 9.675 7.128 ( 1.000 -1.000 -0.000) 1.414 7.316 ( -3.592 3.592 0.000) 5.079 7.361 ( 4.088 -4.088 -0.000) 5.781 7.382 ( 0.304 -0.304 -0.000) 0.429 7.537 ( -0.743 0.743 0.000) 1.051 7.785 ( 1.728 -1.728 -0.000) 2.444 7.858 ( -0.490 0.490 0.000) 0.693 7.880 ( 4.225 -4.225 -0.000) 5.975 7.894 ( -9.396 9.396 0.000) 13.288 8.100 ( -5.736 5.736 0.000) 8.112 8.112 ( -0.468 0.468 0.000) 0.662 8.193 ( -7.016 7.016 0.000) 9.922 8.461 ( 8.580 -8.580 -0.000) 12.134 8.484 ( 6.784 -6.784 -0.000) 9.595 8.742 ( 0.691 -0.691 -0.000) 0.977 8.842 ( 3.398 -3.398 -0.000) 4.806 8.894 ( 4.490 -4.490 -0.000) 6.349 9.054 ( 14.284 -14.284 -0.000) 20.201 9.099 ( 2.237 -2.237 -0.000) 3.164 9.393 ( -9.661 9.661 0.000) 13.662 9.553 ( -4.619 4.619 0.000) 6.533 9.667 ( -6.776 6.776 0.000) 9.583 9.751 ( 6.273 -6.273 -0.000) 8.871 10.132 ( 6.883 -6.883 -0.000) 9.734 10.346 ( -3.883 3.883 0.000) 5.491 10.390 ( -6.691 6.691 0.000) 9.462 10.399 ( 0.389 -0.389 -0.000) 0.550 10.591 ( -6.058 6.058 0.000) 8.568 10.674 ( 0.199 -0.199 -0.000) 0.281 10.960 ( -1.266 1.266 0.000) 1.791 10.993 ( -0.771 0.771 0.000) 1.090 11.146 ( 4.652 -4.652 -0.000) 6.579 11.707 ( 8.556 -8.556 -0.000) 12.100 12.184 ( -3.610 3.610 0.000) 5.105 12.236 ( -0.020 0.020 0.000) 0.028 12.285 ( -1.143 1.143 0.000) 1.617 12.410 ( 1.154 -1.154 -0.000) 1.633 12.598 ( -8.758 8.758 0.000) 12.386 12.736 ( -7.057 7.057 0.000) 9.981 12.864 ( -3.351 3.351 0.000) 4.739 15.133 ( -7.206 7.206 0.000) 10.191 15.332 ( -13.577 13.577 0.000) 19.200 15.337 ( -11.119 11.119 0.000) 15.724 16.106 ( -2.001 2.001 0.000) 2.830 16.140 ( -2.746 2.746 0.000) 3.883 16.154 ( 0.133 -0.133 -0.000) 0.188 16.182 ( -6.323 6.323 0.000) 8.943 16.974 ( 0.423 -0.423 -0.000) 0.598 17.620 ( 13.944 -13.944 -0.000) 19.720 17.764 ( 10.095 -10.095 -0.000) 14.276 17.827 ( 5.752 -5.752 -0.000) 8.135 18.465 ( 10.619 -10.619 -0.000) 15.017 18.560 ( 9.399 -9.399 -0.000) 13.293 19.560 ( -8.846 8.846 0.000) 12.510 19.939 ( 0.497 -0.497 -0.000) 0.703 21.127 ( -2.045 2.045 0.000) 2.892 21.173 ( -2.252 2.252 0.000) 3.184 21.341 ( -0.708 0.708 0.000) 1.002 21.412 ( 7.706 -7.706 -0.000) 10.898 21.747 ( 3.715 -3.715 -0.000) 5.254 21.800 ( -4.465 4.465 0.000) 6.314 21.941 ( 1.740 -1.740 -0.000) 2.461 22.390 ( -2.013 2.013 0.000) 2.847 23.362 ( -5.902 5.902 0.000) 8.347 ======================= Grid point 56 (24/32) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 5.699 -5.699 22.163) 23.583 1.593 ( 10.141 -10.141 18.363) 23.300 2.022 ( -2.380 2.380 -2.972) 4.490 2.101 ( 0.146 -0.146 -8.651) 8.653 2.111 ( -4.671 4.671 1.356) 6.743 2.172 ( -1.393 1.393 1.184) 2.298 2.434 ( 1.466 -1.466 7.757) 8.029 2.439 ( -3.502 3.502 -3.272) 5.935 2.553 ( 0.698 -0.698 3.608) 3.741 2.580 ( -7.720 7.720 -0.589) 10.933 2.750 ( -0.957 0.957 3.077) 3.362 2.799 ( -1.522 1.522 -0.810) 2.299 2.867 ( -1.867 1.867 5.425) 6.034 2.937 ( 0.344 -0.344 3.406) 3.440 2.988 ( -1.940 1.940 -1.298) 3.035 3.056 ( -0.368 0.368 -1.097) 1.214 3.101 ( 6.772 -6.772 7.724) 12.303 3.120 ( 3.820 -3.820 -2.149) 5.814 3.214 ( 0.710 -0.710 -1.698) 1.973 3.286 ( 6.740 -6.740 -5.268) 10.891 3.290 ( 1.538 -1.538 -1.601) 2.700 3.327 ( 16.458 -16.458 0.608) 23.284 3.434 ( -1.345 1.345 0.561) 1.983 3.519 ( 9.192 -9.192 0.223) 13.001 3.531 ( 6.143 -6.143 4.909) 9.978 3.617 ( -0.035 0.035 1.786) 1.787 3.721 ( 2.197 -2.197 2.069) 3.732 3.814 ( 7.849 -7.849 18.113) 21.244 3.891 ( 4.917 -4.917 -8.801) 11.217 3.958 ( 11.612 -11.612 1.353) 16.478 4.001 ( 8.209 -8.209 -6.324) 13.220 4.250 ( 7.378 -7.378 -0.783) 10.464 4.263 ( 2.551 -2.551 -13.602) 14.072 4.345 ( 8.702 -8.702 -6.349) 13.848 4.463 ( 10.522 -10.522 -1.830) 14.993 4.548 ( 5.355 -5.355 1.453) 7.712 4.571 ( 8.820 -8.820 -0.091) 12.473 4.705 ( 5.859 -5.859 -14.383) 16.599 4.791 ( -3.345 3.345 15.412) 16.121 4.950 ( 8.360 -8.360 5.755) 13.150 4.987 ( 8.461 -8.461 5.737) 13.269 5.565 ( -2.769 2.769 6.084) 7.236 5.786 ( -3.611 3.611 -19.319) 19.982 5.893 ( -1.432 1.432 -10.632) 10.823 6.141 ( -11.860 11.860 0.159) 16.773 6.169 ( -7.016 7.016 -4.163) 10.760 6.316 ( -4.700 4.700 10.421) 12.360 6.442 ( -7.935 7.935 2.353) 11.466 6.741 ( -16.731 16.731 2.397) 23.782 6.846 ( -3.052 3.052 8.221) 9.285 6.932 ( -0.608 0.608 7.541) 7.590 7.137 ( -8.076 8.076 0.505) 11.433 7.195 ( -7.400 7.400 4.377) 11.344 7.246 ( 0.793 -0.793 1.311) 1.726 7.305 ( -4.982 4.982 -3.430) 7.836 7.454 ( 3.622 -3.622 -5.376) 7.426 7.512 ( 1.553 -1.553 7.960) 8.257 7.609 ( -5.093 5.093 -3.290) 7.918 7.631 ( 3.208 -3.208 1.529) 4.788 7.657 ( 7.588 -7.588 -1.012) 10.779 7.747 ( 1.894 -1.894 -0.397) 2.708 7.970 ( 12.947 -12.947 -10.102) 20.911 8.097 ( -2.117 2.117 -1.703) 3.444 8.157 ( 6.440 -6.440 -7.139) 11.572 8.234 ( -2.781 2.781 1.679) 4.276 8.292 ( -2.946 2.946 -10.189) 11.008 8.421 ( 3.995 -3.995 -5.588) 7.947 8.578 ( 5.338 -5.338 -1.722) 7.743 8.604 ( 10.482 -10.482 -3.598) 15.255 8.709 ( 2.593 -2.593 4.781) 6.025 8.966 ( -1.906 1.906 -11.405) 11.719 9.064 ( 3.241 -3.241 -11.081) 11.992 9.508 ( -1.940 1.940 5.421) 6.076 9.645 ( 2.344 -2.344 0.576) 3.365 9.928 ( -9.252 9.252 -5.847) 14.331 9.970 ( -10.098 10.098 2.938) 14.580 10.139 ( -5.084 5.084 -1.576) 7.360 10.365 ( -1.487 1.487 7.113) 7.417 10.423 ( -3.214 3.214 6.592) 8.007 10.531 ( 3.624 -3.624 6.639) 8.386 10.612 ( -6.202 6.202 2.480) 9.115 10.716 ( 2.512 -2.512 1.751) 3.961 10.884 ( 3.767 -3.767 3.122) 6.175 10.999 ( 0.520 -0.520 -1.321) 1.512 11.005 ( 1.122 -1.122 -1.247) 2.017 11.309 ( 7.815 -7.815 5.500) 12.345 12.303 ( -0.534 0.534 -3.632) 3.710 12.348 ( -0.803 0.803 -1.430) 1.826 12.367 ( -3.231 3.231 -3.795) 5.940 12.423 ( 0.260 -0.260 -5.187) 5.200 12.882 ( -6.661 6.661 3.960) 10.219 12.951 ( -2.894 2.894 4.486) 6.072 13.036 ( -5.533 5.533 -2.900) 8.345 15.513 ( -9.633 9.633 2.098) 13.784 15.819 ( -11.412 11.412 5.075) 16.918 16.010 ( -18.954 18.954 1.837) 26.868 16.225 ( -5.148 5.148 -4.198) 8.404 16.324 ( -7.416 7.416 1.205) 10.557 16.328 ( -10.121 10.121 -0.240) 14.315 16.508 ( -9.129 9.129 1.560) 13.004 16.912 ( 2.118 -2.118 2.417) 3.848 17.046 ( 13.265 -13.265 -0.780) 18.776 17.218 ( 15.680 -15.680 0.099) 22.175 17.444 ( 13.033 -13.033 -0.807) 18.449 18.028 ( 15.956 -15.956 0.392) 22.568 18.161 ( 14.349 -14.349 -19.260) 27.977 19.571 ( -2.206 2.206 19.496) 19.744 20.131 ( -4.344 4.344 -5.898) 8.517 21.010 ( 0.420 -0.420 10.374) 10.391 21.079 ( 4.680 -4.680 -4.562) 8.039 21.277 ( -2.549 2.549 0.026) 3.606 21.405 ( 3.483 -3.483 -2.588) 5.564 21.554 ( 6.176 -6.176 -2.009) 8.961 21.868 ( 2.515 -2.515 -8.445) 9.164 22.070 ( -6.852 6.852 1.161) 9.759 22.525 ( -3.044 3.044 -0.049) 4.304 23.613 ( -6.661 6.661 2.933) 9.866 ======================= Grid point 57 (25/32) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -11.815 -0.000 0.000) 11.815 1.787 ( -19.408 -0.000 0.000) 19.408 1.998 ( 4.173 0.000 -0.000) 4.173 2.023 ( -0.003 -0.000 0.000) 0.003 2.028 ( -8.676 -0.000 0.000) 8.676 2.060 ( 5.580 0.000 -0.000) 5.580 2.143 ( 4.800 0.000 -0.000) 4.800 2.394 ( -3.565 -0.000 0.000) 3.565 2.465 ( 5.676 0.000 -0.000) 5.676 2.553 ( 1.383 0.000 -0.000) 1.383 2.718 ( -1.692 -0.000 0.000) 1.692 2.815 ( 0.240 0.000 -0.000) 0.240 2.929 ( -2.053 -0.000 0.000) 2.053 2.949 ( -9.305 -0.000 0.000) 9.305 3.060 ( 3.680 0.000 -0.000) 3.680 3.099 ( 1.301 0.000 -0.000) 1.301 3.124 ( -4.464 -0.000 0.000) 4.464 3.157 ( -2.894 -0.000 0.000) 2.894 3.276 ( 1.489 0.000 -0.000) 1.489 3.362 ( -0.179 -0.000 0.000) 0.179 3.411 ( -2.900 -0.000 0.000) 2.900 3.436 ( 0.625 0.000 -0.000) 0.625 3.472 ( 0.104 0.000 -0.000) 0.104 3.499 ( -4.994 -0.000 0.000) 4.994 3.616 ( -1.762 -0.000 0.000) 1.762 3.661 ( -0.382 -0.000 0.000) 0.382 3.788 ( 1.637 0.000 -0.000) 1.637 3.885 ( 6.881 0.000 -0.000) 6.881 4.046 ( -5.770 -0.000 0.000) 5.770 4.122 ( -5.208 -0.000 0.000) 5.208 4.273 ( -6.140 -0.000 0.000) 6.140 4.422 ( 12.463 0.000 -0.000) 12.463 4.504 ( 1.459 0.000 -0.000) 1.459 4.708 ( -15.555 -0.000 0.000) 15.555 4.748 ( -2.296 -0.000 0.000) 2.296 4.776 ( 44.290 0.000 -0.000) 44.290 4.865 ( -20.281 -0.000 0.000) 20.281 4.918 ( -2.370 -0.000 0.000) 2.370 5.062 ( 17.268 0.000 -0.000) 17.268 5.281 ( -11.425 -0.000 0.000) 11.425 5.456 ( 17.881 0.000 -0.000) 17.881 5.504 ( -2.361 -0.000 0.000) 2.361 5.535 ( -16.937 -0.000 0.000) 16.937 5.565 ( 3.035 0.000 -0.000) 3.035 5.642 ( 3.634 0.000 -0.000) 3.634 5.795 ( 1.741 0.000 -0.000) 1.741 5.834 ( 0.678 0.000 -0.000) 0.678 6.431 ( 4.632 0.000 -0.000) 4.632 6.689 ( -6.249 -0.000 0.000) 6.249 6.754 ( -12.295 -0.000 0.000) 12.295 6.871 ( -0.957 -0.000 0.000) 0.957 6.973 ( -5.028 -0.000 0.000) 5.028 7.080 ( 20.840 0.000 -0.000) 20.840 7.207 ( 3.911 0.000 -0.000) 3.911 7.467 ( -5.091 -0.000 0.000) 5.091 7.469 ( -4.669 -0.000 0.000) 4.669 7.493 ( 7.265 0.000 -0.000) 7.265 7.518 ( -4.079 -0.000 0.000) 4.079 7.591 ( -7.851 -0.000 0.000) 7.851 7.621 ( -3.193 -0.000 0.000) 3.193 7.772 ( -8.081 -0.000 0.000) 8.081 7.779 ( 1.241 0.000 -0.000) 1.241 7.863 ( 6.064 0.000 -0.000) 6.064 8.115 ( -2.928 -0.000 0.000) 2.928 8.331 ( 4.256 0.000 -0.000) 4.256 8.610 ( 11.449 0.000 -0.000) 11.449 8.636 ( 2.880 0.000 -0.000) 2.880 8.768 ( -4.309 -0.000 0.000) 4.309 8.946 ( 8.904 0.000 -0.000) 8.904 9.156 ( -4.161 -0.000 0.000) 4.161 9.165 ( 17.896 0.000 -0.000) 17.896 9.200 ( -11.731 -0.000 0.000) 11.731 9.246 ( 4.118 0.000 -0.000) 4.118 9.542 ( 17.609 0.000 -0.000) 17.609 9.813 ( 9.368 0.000 -0.000) 9.368 9.862 ( -8.434 -0.000 0.000) 8.434 9.918 ( -14.528 -0.000 0.000) 14.528 9.955 ( -2.356 -0.000 0.000) 2.356 10.140 ( 1.773 0.000 -0.000) 1.773 10.566 ( -3.421 -0.000 0.000) 3.421 10.601 ( -10.307 -0.000 0.000) 10.307 10.687 ( -3.159 -0.000 0.000) 3.159 10.918 ( 0.209 0.000 -0.000) 0.209 10.989 ( 2.717 0.000 -0.000) 2.717 11.173 ( -0.776 -0.000 0.000) 0.776 11.574 ( -7.929 -0.000 0.000) 7.929 12.184 ( 10.186 0.000 -0.000) 10.186 12.353 ( -1.364 -0.000 0.000) 1.364 12.359 ( 5.571 0.000 -0.000) 5.571 12.567 ( 6.730 0.000 -0.000) 6.730 12.663 ( -7.363 -0.000 0.000) 7.363 12.775 ( -1.792 -0.000 0.000) 1.792 13.037 ( -0.324 -0.000 0.000) 0.324 15.454 ( -0.531 -0.000 0.000) 0.531 15.463 ( 5.674 0.000 -0.000) 5.674 15.652 ( -7.871 -0.000 0.000) 7.871 16.152 ( 0.976 0.000 -0.000) 0.976 16.532 ( -2.365 -0.000 0.000) 2.365 16.572 ( -1.857 -0.000 0.000) 1.857 16.642 ( 1.227 0.000 -0.000) 1.227 16.663 ( -1.858 -0.000 0.000) 1.858 16.699 ( 2.213 0.000 -0.000) 2.213 16.831 ( 0.459 0.000 -0.000) 0.459 17.952 ( -1.530 -0.000 0.000) 1.530 18.071 ( 2.038 0.000 -0.000) 2.038 18.725 ( 10.104 0.000 -0.000) 10.104 19.610 ( -6.020 -0.000 0.000) 6.020 19.945 ( 0.588 0.000 -0.000) 0.588 20.949 ( -6.055 -0.000 0.000) 6.055 21.327 ( -0.105 -0.000 0.000) 0.105 21.450 ( -3.879 -0.000 0.000) 3.879 21.550 ( 2.174 0.000 -0.000) 2.174 21.614 ( 11.574 0.000 -0.000) 11.574 21.845 ( 0.219 0.000 -0.000) 0.219 22.063 ( 6.423 0.000 -0.000) 6.423 22.263 ( -9.908 -0.000 0.000) 9.908 23.472 ( -0.619 -0.000 0.000) 0.619 ======================= Grid point 59 (26/32) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 10.641 -0.000 22.660) 25.034 1.432 ( 11.462 -0.000 23.222) 25.897 2.059 ( -2.947 0.000 -5.824) 6.527 2.068 ( -1.993 0.000 -5.619) 5.962 2.159 ( -3.448 -0.000 0.116) 3.450 2.222 ( 0.618 0.000 -0.613) 0.870 2.356 ( 3.076 -0.000 20.056) 20.290 2.490 ( -1.201 -0.000 5.949) 6.069 2.535 ( 0.874 0.000 -3.352) 3.464 2.675 ( -8.499 -0.000 -0.822) 8.539 2.760 ( -1.218 -0.000 3.040) 3.275 2.815 ( 0.751 0.000 -0.512) 0.909 2.902 ( 2.357 -0.000 6.819) 7.215 2.911 ( 0.680 -0.000 2.780) 2.862 3.007 ( 3.157 -0.000 2.189) 3.842 3.021 ( 2.145 0.000 0.415) 2.185 3.074 ( 0.138 0.000 -2.721) 2.724 3.091 ( 26.139 0.000 3.864) 26.424 3.109 ( 0.463 0.000 -2.575) 2.617 3.178 ( 0.845 0.000 -5.053) 5.123 3.282 ( 5.300 0.000 -4.568) 6.997 3.284 ( 0.650 0.000 -2.619) 2.699 3.410 ( 2.804 -0.000 1.870) 3.370 3.454 ( -0.173 -0.000 0.497) 0.526 3.502 ( 10.544 0.000 2.632) 10.868 3.578 ( 1.439 -0.000 9.051) 9.164 3.656 ( -0.031 0.000 -0.328) 0.329 3.776 ( -0.629 0.000 -3.982) 4.031 3.802 ( 7.929 -0.000 14.284) 16.337 3.829 ( 10.031 0.000 -8.116) 12.903 3.957 ( 7.193 0.000 -5.558) 9.090 4.127 ( 10.295 0.000 -0.813) 10.327 4.207 ( 3.066 0.000 -0.384) 3.090 4.225 ( 0.825 0.000 -16.499) 16.519 4.381 ( 0.063 0.000 -0.732) 0.735 4.390 ( 14.372 0.000 -2.048) 14.517 4.549 ( 11.956 0.000 -2.474) 12.209 4.689 ( 10.733 0.000 -15.377) 18.752 4.808 ( 3.783 -0.000 8.713) 9.499 4.847 ( -7.510 -0.000 17.840) 19.356 4.975 ( 19.289 0.000 6.106) 20.232 5.599 ( -4.676 -0.000 5.907) 7.533 5.852 ( -2.674 0.000 -13.834) 14.090 5.874 ( 1.064 0.000 -22.351) 22.377 6.202 ( -18.333 -0.000 -0.546) 18.341 6.301 ( -7.427 -0.000 -0.257) 7.432 6.328 ( -10.675 -0.000 9.065) 14.005 6.569 ( -1.282 -0.000 6.639) 6.761 6.868 ( -12.026 -0.000 11.389) 16.564 6.894 ( -2.316 -0.000 5.674) 6.129 6.960 ( -13.492 -0.000 2.532) 13.727 7.240 ( -2.542 -0.000 0.712) 2.640 7.262 ( -2.385 -0.000 2.020) 3.126 7.287 ( -10.427 -0.000 -0.618) 10.445 7.362 ( 6.869 0.000 -2.655) 7.364 7.377 ( -3.726 -0.000 8.006) 8.830 7.496 ( -1.384 0.000 -1.860) 2.319 7.523 ( 1.043 0.000 -3.194) 3.360 7.655 ( 1.692 -0.000 4.701) 4.996 7.657 ( 7.421 0.000 0.796) 7.464 7.732 ( 0.500 0.000 -2.388) 2.440 7.791 ( 10.185 0.000 -8.692) 13.389 8.060 ( 3.525 0.000 -15.931) 16.316 8.193 ( 4.493 0.000 -5.423) 7.042 8.232 ( -0.750 -0.000 3.957) 4.027 8.332 ( 0.293 0.000 -12.925) 12.928 8.424 ( 11.608 -0.000 4.015) 12.282 8.441 ( 3.501 0.000 -4.712) 5.870 8.479 ( 4.270 0.000 -8.393) 9.417 8.698 ( 7.571 -0.000 5.855) 9.571 8.969 ( -2.146 0.000 -11.994) 12.184 9.062 ( 5.272 0.000 -11.461) 12.615 9.554 ( -2.755 -0.000 3.188) 4.214 9.581 ( 1.285 0.000 0.186) 1.299 9.998 ( -14.412 -0.000 -3.851) 14.917 10.173 ( -4.776 0.000 -3.422) 5.876 10.259 ( -10.717 -0.000 9.042) 14.022 10.267 ( -7.436 -0.000 3.350) 8.156 10.392 ( -4.587 -0.000 5.914) 7.485 10.557 ( 5.433 -0.000 6.352) 8.359 10.633 ( 0.490 -0.000 4.678) 4.704 10.759 ( -0.926 -0.000 6.030) 6.101 10.793 ( 3.213 0.000 -0.943) 3.349 10.972 ( -1.762 0.000 -3.141) 3.601 11.025 ( 4.159 0.000 0.452) 4.184 11.229 ( 11.135 -0.000 5.701) 12.509 12.317 ( 0.807 0.000 -5.962) 6.017 12.351 ( 0.161 -0.000 0.635) 0.655 12.367 ( -6.554 0.000 -4.147) 7.756 12.454 ( 1.329 0.000 -4.796) 4.977 12.947 ( -6.087 -0.000 4.116) 7.348 12.976 ( -4.748 -0.000 4.145) 6.303 13.114 ( -4.309 0.000 -3.063) 5.287 15.630 ( -7.727 -0.000 4.407) 8.895 15.928 ( -17.270 -0.000 3.827) 17.689 16.196 ( -16.677 -0.000 -0.007) 16.677 16.345 ( -19.141 -0.000 -1.673) 19.214 16.598 ( 0.761 0.000 -0.026) 0.761 16.613 ( -1.635 -0.000 1.771) 2.410 16.674 ( -2.823 0.000 -2.373) 3.688 16.711 ( -0.719 -0.000 1.069) 1.288 16.806 ( -3.264 -0.000 2.774) 4.284 16.835 ( -0.248 0.000 -0.763) 0.803 17.365 ( 27.773 0.000 0.070) 27.773 17.713 ( 12.932 0.000 -1.950) 13.078 18.079 ( 30.231 0.000 -15.244) 33.858 19.592 ( -1.990 -0.000 20.329) 20.427 20.176 ( -4.342 0.000 -4.899) 6.546 20.973 ( -3.788 -0.000 2.649) 4.622 21.075 ( 4.402 0.000 0.690) 4.456 21.332 ( -0.143 -0.000 0.164) 0.217 21.370 ( 4.422 0.000 -1.820) 4.782 21.463 ( 7.287 0.000 -1.645) 7.471 21.833 ( 4.297 0.000 -11.912) 12.663 22.145 ( -6.583 -0.000 1.012) 6.660 22.559 ( -4.149 -0.000 0.594) 4.191 23.688 ( -7.437 -0.000 3.154) 8.078 ======================= Grid point 69 (27/32) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 1.840 4.317 0.000) 4.692 1.861 ( -0.383 -1.940 -0.000) 1.978 1.954 ( 0.982 -4.154 -0.000) 4.268 1.972 ( -1.355 -1.977 -0.000) 2.397 2.081 ( 0.105 -1.004 -0.000) 1.010 2.138 ( -6.782 2.358 0.000) 7.180 2.228 ( 3.713 11.185 0.000) 11.786 2.384 ( -6.505 7.580 0.000) 9.989 2.442 ( -4.606 2.358 0.000) 5.175 2.533 ( -0.939 0.845 0.000) 1.263 2.742 ( -1.336 2.658 0.000) 2.975 2.783 ( -2.643 0.129 0.000) 2.646 2.904 ( -7.062 5.458 0.000) 8.925 2.946 ( -3.878 0.617 0.000) 3.927 2.997 ( -1.488 -1.266 0.000) 1.954 3.036 ( -2.744 -2.516 0.000) 3.723 3.129 ( 2.285 -2.886 -0.000) 3.681 3.226 ( -5.119 -3.696 0.000) 6.314 3.244 ( -0.374 -0.016 0.000) 0.375 3.270 ( 9.540 -3.531 -0.000) 10.173 3.384 ( -1.095 0.604 0.000) 1.251 3.492 ( 1.933 -1.553 -0.000) 2.479 3.515 ( 5.869 -2.577 -0.000) 6.410 3.641 ( 4.682 0.364 -0.000) 4.696 3.726 ( 2.722 -8.717 -0.000) 9.132 3.781 ( 4.429 2.614 -0.000) 5.142 3.891 ( 8.550 -6.254 -0.000) 10.593 3.966 ( 15.836 8.156 -0.000) 17.812 4.069 ( 11.536 -30.286 -0.000) 32.409 4.078 ( 11.399 -14.508 -0.000) 18.450 4.166 ( 12.035 -11.435 -0.000) 16.601 4.292 ( 9.767 -3.032 -0.000) 10.227 4.418 ( 4.288 -1.077 -0.000) 4.421 4.560 ( 6.164 -32.042 -0.000) 32.630 4.589 ( 12.884 1.433 -0.000) 12.963 4.665 ( 2.246 -7.856 -0.000) 8.171 4.738 ( 8.523 -10.803 -0.000) 13.760 4.947 ( 4.400 -3.629 -0.000) 5.703 5.086 ( 1.035 -17.876 -0.000) 17.906 5.221 ( 2.462 -8.623 -0.000) 8.967 5.334 ( 0.428 2.543 0.000) 2.579 5.405 ( -7.421 -1.690 0.000) 7.611 5.463 ( -3.778 -2.897 0.000) 4.761 5.735 ( 1.523 19.727 0.000) 19.785 5.767 ( 2.383 -0.458 -0.000) 2.427 6.055 ( 0.465 24.718 0.000) 24.722 6.131 ( -1.925 -10.751 -0.000) 10.922 6.289 ( -6.252 26.618 0.000) 27.343 6.566 ( -16.855 -0.166 0.000) 16.855 6.852 ( -4.602 4.973 0.000) 6.776 6.922 ( -4.797 9.699 0.000) 10.820 7.007 ( -4.631 6.474 0.000) 7.960 7.114 ( -0.175 -3.171 -0.000) 3.176 7.131 ( -2.532 5.792 0.000) 6.322 7.335 ( -0.741 -6.331 -0.000) 6.374 7.411 ( -10.148 5.787 0.000) 11.682 7.478 ( -4.952 -4.882 0.000) 6.954 7.547 ( 0.191 2.253 0.000) 2.261 7.644 ( 12.585 5.176 -0.000) 13.608 7.731 ( 4.233 -1.298 -0.000) 4.427 7.770 ( 3.031 -1.125 -0.000) 3.233 7.992 ( -0.280 7.540 0.000) 7.545 8.094 ( 3.751 7.233 0.000) 8.148 8.258 ( 5.681 2.449 -0.000) 6.187 8.274 ( 3.987 -4.387 -0.000) 5.928 8.341 ( 3.462 -12.065 -0.000) 12.552 8.350 ( -9.676 -15.237 -0.000) 18.049 8.713 ( 4.488 -9.428 -0.000) 10.442 8.820 ( -1.680 -13.169 -0.000) 13.276 8.822 ( 0.642 -1.042 -0.000) 1.224 8.885 ( 3.105 -10.868 -0.000) 11.303 9.086 ( -1.812 -8.383 -0.000) 8.576 9.523 ( -3.433 18.808 0.000) 19.118 9.592 ( 2.995 2.770 -0.000) 4.080 9.690 ( 0.293 -4.797 -0.000) 4.806 9.860 ( -11.072 6.282 0.000) 12.730 10.033 ( 0.312 0.376 0.000) 0.489 10.304 ( 7.318 9.543 0.000) 12.026 10.311 ( 5.645 12.422 0.000) 13.645 10.536 ( -7.218 4.614 0.000) 8.567 10.707 ( -1.800 -4.195 -0.000) 4.565 10.730 ( -5.684 2.320 0.000) 6.139 10.899 ( 3.262 2.047 -0.000) 3.851 11.012 ( 7.432 -2.632 -0.000) 7.884 11.086 ( -4.364 -4.308 0.000) 6.132 11.574 ( 4.024 -9.842 -0.000) 10.633 12.176 ( 1.096 7.714 0.000) 7.791 12.255 ( -1.500 -1.511 -0.000) 2.129 12.384 ( 1.483 -0.906 -0.000) 1.738 12.399 ( -5.597 -4.281 0.000) 7.047 12.780 ( -7.909 7.475 0.000) 10.882 12.819 ( -1.617 9.056 0.000) 9.199 12.977 ( -6.308 0.968 0.000) 6.381 15.339 ( -11.021 5.820 0.000) 12.463 15.536 ( -7.568 14.867 0.000) 16.682 15.695 ( -18.587 14.972 0.000) 23.867 16.146 ( 0.249 0.413 0.000) 0.482 16.219 ( -10.578 1.132 0.000) 10.639 16.276 ( -11.906 0.454 0.000) 11.914 16.379 ( -14.305 6.312 0.000) 15.636 16.913 ( 7.189 2.277 -0.000) 7.541 17.241 ( 23.226 -6.855 -0.000) 24.216 17.292 ( 30.035 0.596 -0.000) 30.041 17.822 ( -0.481 -14.551 -0.000) 14.559 18.131 ( 17.559 -7.898 -0.000) 19.253 18.460 ( 2.442 -18.392 -0.000) 18.553 19.726 ( -6.619 10.987 0.000) 12.827 19.929 ( 0.350 -1.072 -0.000) 1.127 21.071 ( 6.047 0.565 -0.000) 6.073 21.240 ( -5.738 1.334 0.000) 5.891 21.334 ( 1.509 -11.668 -0.000) 11.765 21.388 ( -2.716 -5.303 -0.000) 5.958 21.629 ( 6.015 -1.345 -0.000) 6.163 21.865 ( 1.779 -0.026 -0.000) 1.779 21.955 ( -4.925 0.800 0.000) 4.989 22.421 ( -1.280 5.852 0.000) 5.991 23.494 ( -5.883 6.901 0.000) 9.068 ======================= Grid point 77 (28/32) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -2.974 -0.000 0.000) 2.974 1.872 ( 3.011 0.000 -0.000) 3.011 1.940 ( 4.898 0.000 -0.000) 4.898 1.964 ( 7.125 0.000 -0.000) 7.125 2.102 ( -2.039 -0.000 0.000) 2.039 2.179 ( -13.920 -0.000 0.000) 13.920 2.216 ( -2.584 -0.000 0.000) 2.584 2.448 ( -7.778 -0.000 0.000) 7.778 2.509 ( -7.460 -0.000 0.000) 7.460 2.526 ( 1.272 0.000 -0.000) 1.272 2.757 ( -2.075 -0.000 0.000) 2.075 2.812 ( -0.020 -0.000 0.000) 0.020 2.987 ( -3.343 -0.000 0.000) 3.343 2.992 ( 2.586 0.000 -0.000) 2.586 3.034 ( -1.301 -0.000 0.000) 1.301 3.072 ( 1.334 0.000 -0.000) 1.334 3.095 ( 6.053 0.000 -0.000) 6.053 3.147 ( 2.220 0.000 -0.000) 2.220 3.253 ( 0.641 0.000 -0.000) 0.641 3.327 ( 3.589 0.000 -0.000) 3.589 3.424 ( 0.829 0.000 -0.000) 0.829 3.442 ( 3.366 0.000 -0.000) 3.366 3.464 ( 2.434 0.000 -0.000) 2.434 3.581 ( -3.425 -0.000 0.000) 3.425 3.645 ( 1.331 0.000 -0.000) 1.331 3.702 ( 7.018 0.000 -0.000) 7.018 3.780 ( 4.350 0.000 -0.000) 4.350 3.793 ( -14.228 -0.000 0.000) 14.228 3.885 ( 40.851 0.000 -0.000) 40.851 3.900 ( 15.705 0.000 -0.000) 15.705 4.138 ( 14.091 0.000 -0.000) 14.091 4.178 ( -0.168 -0.000 0.000) 0.168 4.329 ( 0.264 0.000 -0.000) 0.264 4.464 ( 2.232 0.000 -0.000) 2.232 4.513 ( 30.559 0.000 -0.000) 30.559 4.576 ( 12.758 0.000 -0.000) 12.758 4.725 ( 10.129 0.000 -0.000) 10.129 4.918 ( 0.002 0.000 -0.000) 0.002 5.100 ( 17.528 0.000 -0.000) 17.528 5.171 ( 14.413 0.000 -0.000) 14.413 5.328 ( -1.865 -0.000 0.000) 1.865 5.515 ( 2.034 0.000 -0.000) 2.034 5.588 ( 17.010 0.000 -0.000) 17.010 5.626 ( -36.673 -0.000 0.000) 36.673 5.736 ( 0.682 0.000 -0.000) 0.682 6.048 ( -25.861 -0.000 0.000) 25.861 6.173 ( 2.508 0.000 -0.000) 2.508 6.350 ( -31.618 -0.000 0.000) 31.618 6.737 ( -0.933 -0.000 0.000) 0.933 6.915 ( -2.158 -0.000 0.000) 2.158 6.968 ( -10.581 -0.000 0.000) 10.581 7.084 ( -9.484 -0.000 0.000) 9.484 7.093 ( -7.331 -0.000 0.000) 7.331 7.123 ( 4.317 0.000 -0.000) 4.317 7.349 ( 6.291 0.000 -0.000) 6.291 7.496 ( 0.008 0.000 -0.000) 0.008 7.524 ( -1.396 -0.000 0.000) 1.396 7.532 ( 4.035 0.000 -0.000) 4.035 7.636 ( -5.022 -0.000 0.000) 5.022 7.685 ( -0.857 -0.000 0.000) 0.857 7.761 ( 0.721 0.000 -0.000) 0.721 7.957 ( 1.988 0.000 -0.000) 1.988 7.964 ( -6.887 -0.000 0.000) 6.887 8.189 ( -4.444 -0.000 0.000) 4.444 8.201 ( 6.826 0.000 -0.000) 6.826 8.314 ( 9.545 0.000 -0.000) 9.545 8.524 ( 7.720 0.000 -0.000) 7.720 8.604 ( 19.442 0.000 -0.000) 19.442 8.840 ( -2.708 -0.000 0.000) 2.708 8.857 ( 9.832 0.000 -0.000) 9.832 8.862 ( 21.943 0.000 -0.000) 21.943 9.111 ( 10.681 0.000 -0.000) 10.681 9.555 ( -20.571 -0.000 0.000) 20.571 9.569 ( -4.853 -0.000 0.000) 4.853 9.647 ( 5.800 0.000 -0.000) 5.800 10.021 ( -7.076 -0.000 0.000) 7.076 10.108 ( -12.959 -0.000 0.000) 12.959 10.166 ( -4.180 -0.000 0.000) 4.180 10.208 ( -13.499 -0.000 0.000) 13.499 10.642 ( -4.125 -0.000 0.000) 4.125 10.707 ( 1.414 0.000 -0.000) 1.414 10.788 ( -8.090 -0.000 0.000) 8.090 10.864 ( 4.939 0.000 -0.000) 4.939 10.918 ( 4.180 0.000 -0.000) 4.180 11.133 ( 4.313 0.000 -0.000) 4.313 11.537 ( 10.364 0.000 -0.000) 10.364 12.166 ( -7.087 -0.000 0.000) 7.087 12.277 ( 2.603 0.000 -0.000) 2.603 12.363 ( 0.165 0.000 -0.000) 0.165 12.458 ( 3.897 0.000 -0.000) 3.897 12.833 ( -8.818 -0.000 0.000) 8.818 12.867 ( -7.332 -0.000 0.000) 7.332 13.049 ( -0.537 -0.000 0.000) 0.537 15.469 ( -5.950 -0.000 0.000) 5.950 15.611 ( -14.572 -0.000 0.000) 14.572 15.900 ( -17.164 -0.000 0.000) 17.164 16.143 ( -0.217 -0.000 0.000) 0.217 16.579 ( -1.809 -0.000 0.000) 1.809 16.617 ( 1.180 0.000 -0.000) 1.180 16.659 ( 1.645 0.000 -0.000) 1.645 16.689 ( -8.809 -0.000 0.000) 8.809 16.698 ( -1.576 -0.000 0.000) 1.576 16.825 ( 0.093 0.000 -0.000) 0.093 17.827 ( 14.483 0.000 -0.000) 14.483 17.927 ( 11.200 0.000 -0.000) 11.200 18.437 ( 19.452 0.000 -0.000) 19.452 19.797 ( -11.993 -0.000 0.000) 11.993 19.926 ( 1.338 0.000 -0.000) 1.338 21.001 ( 0.095 0.000 -0.000) 0.095 21.314 ( 11.626 0.000 -0.000) 11.626 21.330 ( -0.206 -0.000 0.000) 0.206 21.418 ( 7.462 0.000 -0.000) 7.462 21.549 ( 1.992 0.000 -0.000) 1.992 21.834 ( 4.022 0.000 -0.000) 4.022 22.017 ( -4.101 -0.000 0.000) 4.101 22.436 ( -7.389 -0.000 0.000) 7.389 23.559 ( -7.426 -0.000 0.000) 7.426 ======================= Grid point 80 (29/32) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -0.000 -0.000 27.833) 27.833 1.303 ( -0.000 -0.000 27.833) 27.833 2.091 ( 0.000 0.000 -9.452) 9.452 2.091 ( 0.000 0.000 -9.452) 9.452 2.183 ( -0.000 -0.000 0.825) 0.825 2.228 ( 0.000 0.000 -0.247) 0.247 2.252 ( -0.000 -0.000 45.600) 45.600 2.527 ( 0.000 0.000 -3.107) 3.107 2.527 ( 0.000 0.000 -3.107) 3.107 2.711 ( -0.000 -0.000 2.529) 2.529 2.772 ( -0.000 -0.000 2.834) 2.834 2.808 ( 0.000 0.000 -0.383) 0.383 2.879 ( -0.000 -0.000 4.344) 4.344 2.879 ( -0.000 -0.000 4.344) 4.344 2.897 ( -0.000 -0.000 1.912) 1.912 2.976 ( 0.000 0.000 -0.157) 0.157 2.976 ( 0.000 0.000 -0.157) 0.157 3.072 ( 0.000 0.000 -4.061) 4.061 3.199 ( 0.000 0.000 -7.856) 7.856 3.199 ( 0.000 0.000 -8.344) 8.344 3.199 ( 0.000 0.000 -3.605) 3.605 3.217 ( 0.000 0.000 -0.499) 0.499 3.380 ( -0.000 -0.000 4.032) 4.032 3.380 ( -0.000 -0.000 4.032) 4.032 3.476 ( 0.000 0.000 -2.360) 2.360 3.565 ( -0.000 -0.000 12.125) 12.125 3.565 ( -0.000 -0.000 12.125) 12.125 3.737 ( 0.000 0.000 -10.212) 10.212 3.812 ( 0.000 0.000 -5.017) 5.017 3.812 ( 0.000 0.000 -5.017) 5.017 3.817 ( -0.000 -0.000 5.054) 5.054 3.966 ( 0.000 0.000 -2.771) 2.771 4.188 ( 0.000 0.000 -0.176) 0.176 4.188 ( 0.000 0.000 -0.176) 0.176 4.242 ( 0.000 0.000 -15.594) 15.594 4.381 ( 0.000 0.000 -2.167) 2.167 4.381 ( 0.000 0.000 -2.167) 2.167 4.622 ( 0.000 0.000 -19.311) 19.311 4.781 ( -0.000 -0.000 9.385) 9.385 4.781 ( -0.000 -0.000 9.385) 9.385 4.962 ( -0.000 -0.000 18.451) 18.451 5.660 ( -0.000 -0.000 10.311) 10.311 5.863 ( 0.000 0.000 -22.821) 22.821 5.863 ( 0.000 0.000 -22.821) 22.821 6.376 ( -0.000 -0.000 0.910) 0.910 6.376 ( -0.000 -0.000 0.910) 0.910 6.420 ( -0.000 -0.000 11.514) 11.514 6.615 ( -0.000 -0.000 7.324) 7.324 6.907 ( -0.000 -0.000 9.352) 9.352 6.907 ( -0.000 -0.000 9.352) 9.352 7.211 ( -0.000 -0.000 0.579) 0.579 7.211 ( -0.000 -0.000 0.579) 0.579 7.263 ( 0.000 0.000 -0.394) 0.394 7.348 ( -0.000 -0.000 9.892) 9.892 7.348 ( -0.000 -0.000 9.892) 9.892 7.499 ( 0.000 0.000 -2.637) 2.637 7.499 ( 0.000 0.000 -2.637) 2.637 7.522 ( -0.000 -0.000 6.368) 6.368 7.588 ( 0.000 0.000 -22.802) 22.802 7.634 ( 0.000 0.000 -0.507) 0.507 7.701 ( -0.000 -0.000 0.328) 0.328 7.701 ( -0.000 -0.000 0.328) 0.328 7.938 ( 0.000 0.000 -10.642) 10.642 8.212 ( -0.000 -0.000 1.491) 1.491 8.212 ( -0.000 -0.000 1.491) 1.491 8.245 ( 0.000 0.000 -19.666) 19.666 8.340 ( 0.000 0.000 -14.737) 14.737 8.450 ( -0.000 -0.000 0.168) 0.168 8.450 ( -0.000 -0.000 0.168) 0.168 8.564 ( -0.000 -0.000 0.586) 0.586 9.010 ( 0.000 0.000 -10.922) 10.922 9.010 ( 0.000 0.000 -10.922) 10.922 9.571 ( 0.000 0.000 -0.009) 0.009 9.571 ( 0.000 0.000 -0.009) 0.009 10.217 ( 0.000 0.000 -3.792) 3.792 10.217 ( 0.000 0.000 -3.792) 3.792 10.392 ( -0.000 -0.000 8.439) 8.439 10.399 ( -0.000 -0.000 6.474) 6.474 10.399 ( -0.000 -0.000 6.474) 6.474 10.439 ( -0.000 -0.000 11.864) 11.864 10.563 ( -0.000 -0.000 0.284) 0.284 10.789 ( -0.000 -0.000 2.205) 2.205 10.789 ( -0.000 -0.000 2.205) 2.205 10.992 ( 0.000 0.000 -1.594) 1.594 10.992 ( 0.000 0.000 -1.594) 1.594 11.087 ( -0.000 -0.000 6.951) 6.951 12.309 ( 0.000 0.000 -5.744) 5.744 12.354 ( 0.000 0.000 -0.394) 0.394 12.437 ( 0.000 0.000 -4.155) 4.155 12.437 ( 0.000 0.000 -4.155) 4.155 13.011 ( -0.000 -0.000 3.967) 3.967 13.011 ( -0.000 -0.000 3.967) 3.967 13.188 ( 0.000 0.000 -3.302) 3.302 15.719 ( -0.000 -0.000 9.241) 9.241 16.174 ( -0.000 -0.000 2.274) 2.274 16.456 ( 0.000 0.000 -9.562) 9.562 16.590 ( -0.000 -0.000 0.017) 0.017 16.590 ( -0.000 -0.000 0.017) 0.017 16.718 ( -0.000 -0.000 1.198) 1.198 16.718 ( -0.000 -0.000 1.198) 1.198 16.770 ( -0.000 -0.000 4.071) 4.071 16.838 ( 0.000 0.000 -0.885) 0.885 16.838 ( 0.000 0.000 -0.885) 0.885 16.865 ( -0.000 -0.000 1.964) 1.964 17.510 ( -0.000 -0.000 0.422) 0.422 17.661 ( 0.000 0.000 -11.845) 11.845 19.610 ( -0.000 -0.000 20.646) 20.646 20.215 ( 0.000 0.000 -1.778) 1.778 20.967 ( 0.000 0.000 -4.511) 4.511 21.158 ( -0.000 -0.000 0.842) 0.842 21.328 ( 0.000 0.000 -1.359) 1.359 21.334 ( -0.000 -0.000 0.191) 0.191 21.334 ( -0.000 -0.000 0.191) 0.191 21.772 ( 0.000 0.000 -15.592) 15.592 22.216 ( -0.000 -0.000 0.943) 0.943 22.606 ( -0.000 -0.000 1.304) 1.304 23.775 ( -0.000 -0.000 2.885) 2.885 ======================= Grid point 95 (30/32) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 2.542 -2.542 -0.000) 3.595 1.879 ( 1.455 -1.455 -0.000) 2.058 1.889 ( 4.960 -4.960 -0.000) 7.015 1.894 ( 1.617 -1.617 -0.000) 2.286 2.124 ( -3.207 3.207 0.000) 4.536 2.180 ( -2.820 2.820 0.000) 3.988 2.404 ( -3.693 3.693 0.000) 5.223 2.452 ( -2.229 2.229 0.000) 3.153 2.573 ( -8.343 8.343 0.000) 11.799 2.611 ( -4.885 4.885 0.000) 6.909 2.788 ( -0.958 0.958 0.000) 1.355 2.790 ( -1.420 1.420 0.000) 2.008 2.955 ( -0.496 0.496 0.000) 0.701 2.971 ( -0.753 0.753 0.000) 1.064 2.995 ( -0.708 0.708 0.000) 1.002 3.006 ( 0.109 -0.109 -0.000) 0.154 3.125 ( 1.143 -1.143 -0.000) 1.616 3.167 ( -1.570 1.570 0.000) 2.221 3.174 ( 5.488 -5.488 -0.000) 7.761 3.245 ( 0.232 -0.232 -0.000) 0.329 3.346 ( 16.541 -16.541 -0.000) 23.393 3.376 ( 2.803 -2.803 -0.000) 3.964 3.416 ( 5.064 -5.064 -0.000) 7.161 3.510 ( 10.842 -10.842 -0.000) 15.332 3.554 ( 7.088 -7.088 -0.000) 10.024 3.626 ( 0.668 -0.668 -0.000) 0.944 3.741 ( 11.332 -11.332 -0.000) 16.026 3.753 ( 4.134 -4.134 -0.000) 5.846 3.918 ( 5.388 -5.388 -0.000) 7.619 4.016 ( 11.674 -11.674 -0.000) 16.510 4.020 ( 8.951 -8.951 -0.000) 12.659 4.083 ( 0.707 -0.707 -0.000) 1.000 4.212 ( 4.613 -4.613 -0.000) 6.524 4.287 ( 10.640 -10.640 -0.000) 15.047 4.398 ( 10.099 -10.099 -0.000) 14.282 4.504 ( 6.329 -6.329 -0.000) 8.951 4.616 ( 6.735 -6.735 -0.000) 9.525 4.686 ( 11.450 -11.450 -0.000) 16.193 4.996 ( -3.264 3.264 0.000) 4.616 5.120 ( 6.214 -6.214 -0.000) 8.788 5.177 ( 4.283 -4.283 -0.000) 6.057 5.420 ( -2.375 2.375 0.000) 3.359 5.424 ( -1.324 1.324 0.000) 1.872 5.735 ( 1.917 -1.917 -0.000) 2.711 6.148 ( -8.831 8.831 0.000) 12.489 6.153 ( -11.876 11.876 0.000) 16.796 6.461 ( -9.533 9.533 0.000) 13.481 6.615 ( -8.240 8.240 0.000) 11.653 6.755 ( -17.801 17.801 0.000) 25.174 6.939 ( -3.388 3.388 0.000) 4.791 7.057 ( 1.947 -1.947 -0.000) 2.753 7.084 ( -1.653 1.653 0.000) 2.337 7.140 ( -9.370 9.370 0.000) 13.251 7.253 ( 1.506 -1.506 -0.000) 2.130 7.267 ( -6.921 6.921 0.000) 9.787 7.419 ( -3.160 3.160 0.000) 4.468 7.567 ( -6.085 6.085 0.000) 8.606 7.601 ( -2.160 2.160 0.000) 3.055 7.631 ( 9.950 -9.950 -0.000) 14.071 7.661 ( 7.200 -7.200 -0.000) 10.183 7.701 ( 3.661 -3.661 -0.000) 5.177 7.870 ( 10.375 -10.375 -0.000) 14.672 8.035 ( 7.514 -7.514 -0.000) 10.626 8.193 ( -0.204 0.204 0.000) 0.289 8.238 ( 1.300 -1.300 -0.000) 1.838 8.238 ( 5.603 -5.603 -0.000) 7.924 8.243 ( -4.103 4.103 0.000) 5.803 8.555 ( 11.448 -11.448 -0.000) 16.190 8.624 ( 5.153 -5.153 -0.000) 7.287 8.821 ( -1.991 1.991 0.000) 2.815 8.828 ( -1.600 1.600 0.000) 2.262 8.883 ( 7.922 -7.922 -0.000) 11.204 9.569 ( 1.156 -1.156 -0.000) 1.635 9.650 ( 3.064 -3.064 -0.000) 4.333 9.862 ( -11.882 11.882 0.000) 16.804 9.986 ( -7.784 7.784 0.000) 11.008 10.133 ( -8.912 8.912 0.000) 12.603 10.443 ( -1.429 1.429 0.000) 2.021 10.502 ( -3.117 3.117 0.000) 4.408 10.597 ( 1.939 -1.939 -0.000) 2.742 10.644 ( -4.410 4.410 0.000) 6.237 10.716 ( 0.659 -0.659 -0.000) 0.931 10.931 ( 5.314 -5.314 -0.000) 7.515 10.977 ( 0.015 -0.015 -0.000) 0.021 10.986 ( 0.615 -0.615 -0.000) 0.869 11.378 ( 7.627 -7.627 -0.000) 10.786 12.243 ( -0.107 0.107 0.000) 0.151 12.329 ( -3.017 3.017 0.000) 4.266 12.349 ( -1.821 1.821 0.000) 2.575 12.365 ( 0.864 -0.864 -0.000) 1.221 12.952 ( -8.186 8.186 0.000) 11.577 12.975 ( -4.000 4.000 0.000) 5.656 12.997 ( -2.643 2.643 0.000) 3.738 15.533 ( -11.481 11.481 0.000) 16.237 15.890 ( -13.762 13.762 0.000) 19.462 16.029 ( -19.120 19.120 0.000) 27.040 16.166 ( -1.279 1.279 0.000) 1.808 16.326 ( -10.155 10.155 0.000) 14.361 16.335 ( -7.574 7.574 0.000) 10.711 16.524 ( -9.760 9.760 0.000) 13.803 16.941 ( 1.697 -1.697 -0.000) 2.400 17.037 ( 13.407 -13.407 -0.000) 18.960 17.220 ( 15.713 -15.713 -0.000) 22.221 17.447 ( 13.298 -13.298 -0.000) 18.806 17.957 ( 14.135 -14.135 -0.000) 19.990 18.033 ( 16.009 -16.009 -0.000) 22.640 19.907 ( 0.976 -0.976 -0.000) 1.381 19.946 ( -9.262 9.262 0.000) 13.098 21.030 ( 4.650 -4.650 -0.000) 6.576 21.164 ( 3.335 -3.335 -0.000) 4.717 21.278 ( -2.660 2.660 0.000) 3.762 21.325 ( 1.468 -1.468 -0.000) 2.077 21.538 ( 5.964 -5.964 -0.000) 8.434 21.769 ( 5.887 -5.887 -0.000) 8.325 22.081 ( -6.713 6.713 0.000) 9.494 22.520 ( -3.904 3.904 0.000) 5.521 23.646 ( -6.848 6.848 0.000) 9.684 ======================= Grid point 99 (31/32) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 4.572 0.000 -0.000) 4.572 1.809 ( 6.829 0.000 -0.000) 6.829 1.862 ( 0.644 0.000 -0.000) 0.644 1.872 ( 2.186 0.000 -0.000) 2.186 2.161 ( -2.842 -0.000 0.000) 2.842 2.216 ( -0.294 -0.000 0.000) 0.294 2.410 ( -8.588 -0.000 0.000) 8.588 2.504 ( 0.790 0.000 -0.000) 0.790 2.665 ( -10.556 -0.000 0.000) 10.556 2.677 ( -9.165 -0.000 0.000) 9.165 2.794 ( -1.208 -0.000 0.000) 1.208 2.811 ( 0.804 0.000 -0.000) 0.804 2.951 ( 1.166 0.000 -0.000) 1.166 2.985 ( 4.214 0.000 -0.000) 4.214 3.041 ( 0.223 0.000 -0.000) 0.223 3.041 ( 1.655 0.000 -0.000) 1.655 3.052 ( -1.651 -0.000 0.000) 1.651 3.071 ( 4.238 0.000 -0.000) 4.238 3.139 ( 26.257 0.000 -0.000) 26.257 3.225 ( 5.763 0.000 -0.000) 5.763 3.231 ( 5.993 0.000 -0.000) 5.993 3.312 ( 6.458 0.000 -0.000) 6.458 3.348 ( 6.536 0.000 -0.000) 6.536 3.412 ( 1.662 0.000 -0.000) 1.662 3.499 ( 10.326 0.000 -0.000) 10.326 3.641 ( -1.771 -0.000 0.000) 1.771 3.651 ( 5.292 0.000 -0.000) 5.292 3.664 ( -3.270 -0.000 0.000) 3.270 3.768 ( -0.354 -0.000 0.000) 0.354 3.912 ( 8.034 0.000 -0.000) 8.034 4.001 ( 18.479 0.000 -0.000) 18.479 4.020 ( -6.685 -0.000 0.000) 6.685 4.111 ( 10.849 0.000 -0.000) 10.849 4.190 ( 5.419 0.000 -0.000) 5.419 4.336 ( 17.198 0.000 -0.000) 17.198 4.438 ( 1.142 0.000 -0.000) 1.142 4.448 ( 2.330 0.000 -0.000) 2.330 4.661 ( 19.218 0.000 -0.000) 19.218 5.016 ( 3.015 0.000 -0.000) 3.015 5.067 ( -1.003 -0.000 0.000) 1.003 5.169 ( 8.950 0.000 -0.000) 8.950 5.410 ( -4.894 -0.000 0.000) 4.894 5.483 ( 1.124 0.000 -0.000) 1.124 5.711 ( 1.336 0.000 -0.000) 1.336 6.204 ( -19.095 -0.000 0.000) 19.095 6.311 ( -7.644 -0.000 0.000) 7.644 6.514 ( -17.528 -0.000 0.000) 17.528 6.753 ( -1.147 -0.000 0.000) 1.147 6.941 ( -25.485 -0.000 0.000) 25.485 6.970 ( -3.239 -0.000 0.000) 3.239 7.044 ( 3.108 0.000 -0.000) 3.108 7.093 ( -2.275 -0.000 0.000) 2.275 7.253 ( 3.143 0.000 -0.000) 3.143 7.287 ( -11.604 -0.000 0.000) 11.604 7.314 ( -11.791 -0.000 0.000) 11.791 7.447 ( 14.495 0.000 -0.000) 14.495 7.486 ( 0.963 0.000 -0.000) 0.963 7.506 ( 0.182 0.000 -0.000) 0.182 7.639 ( 8.875 0.000 -0.000) 8.875 7.685 ( 0.624 0.000 -0.000) 0.624 7.698 ( -0.588 -0.000 0.000) 0.588 7.748 ( 0.506 0.000 -0.000) 0.506 7.946 ( 8.513 0.000 -0.000) 8.513 8.158 ( 9.090 0.000 -0.000) 9.090 8.198 ( -0.396 -0.000 0.000) 0.396 8.270 ( 0.316 0.000 -0.000) 0.316 8.309 ( 8.454 0.000 -0.000) 8.454 8.371 ( 2.774 0.000 -0.000) 2.774 8.528 ( 9.503 0.000 -0.000) 9.503 8.823 ( 16.190 0.000 -0.000) 16.190 8.827 ( -4.315 -0.000 0.000) 4.315 8.878 ( -1.113 -0.000 0.000) 1.113 9.581 ( 1.471 0.000 -0.000) 1.471 9.586 ( 1.253 0.000 -0.000) 1.253 9.954 ( -17.675 -0.000 0.000) 17.675 10.137 ( -4.166 -0.000 0.000) 4.166 10.303 ( -9.074 -0.000 0.000) 9.074 10.369 ( -10.198 -0.000 0.000) 10.198 10.436 ( -8.280 -0.000 0.000) 8.280 10.626 ( 6.271 0.000 -0.000) 6.271 10.728 ( 8.424 0.000 -0.000) 8.424 10.734 ( -4.865 -0.000 0.000) 4.865 10.837 ( 3.313 0.000 -0.000) 3.313 10.923 ( -5.065 -0.000 0.000) 5.065 11.031 ( 4.773 0.000 -0.000) 4.773 11.299 ( 10.969 0.000 -0.000) 10.969 12.247 ( 0.641 0.000 -0.000) 0.641 12.325 ( -6.598 -0.000 0.000) 6.598 12.355 ( 0.458 0.000 -0.000) 0.458 12.407 ( 1.380 0.000 -0.000) 1.380 12.989 ( -5.951 -0.000 0.000) 5.951 13.046 ( -8.941 -0.000 0.000) 8.941 13.053 ( 0.041 0.000 -0.000) 0.041 15.674 ( -12.589 -0.000 0.000) 12.589 15.992 ( -20.653 -0.000 0.000) 20.653 16.180 ( -4.382 -0.000 0.000) 4.382 16.319 ( -22.100 -0.000 0.000) 22.100 16.598 ( 0.717 0.000 -0.000) 0.717 16.639 ( -5.731 -0.000 0.000) 5.731 16.643 ( -0.748 -0.000 0.000) 0.748 16.724 ( -0.894 -0.000 0.000) 0.894 16.826 ( -0.083 -0.000 0.000) 0.083 16.837 ( -3.746 -0.000 0.000) 3.746 17.377 ( 28.540 0.000 -0.000) 28.540 17.670 ( 12.593 0.000 -0.000) 12.593 17.941 ( 28.337 0.000 -0.000) 28.337 19.896 ( 1.345 0.000 -0.000) 1.345 20.046 ( -10.863 -0.000 0.000) 10.863 20.966 ( 3.188 0.000 -0.000) 3.188 21.147 ( 2.479 0.000 -0.000) 2.479 21.312 ( 3.272 0.000 -0.000) 3.272 21.334 ( -0.171 -0.000 0.000) 0.171 21.448 ( 6.860 0.000 -0.000) 6.860 21.696 ( 7.370 0.000 -0.000) 7.370 22.154 ( -6.520 -0.000 0.000) 6.520 22.563 ( -4.992 -0.000 0.000) 4.992 23.723 ( -7.380 -0.000 0.000) 7.380 ======================= Grid point 121 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 0.000 0.000 -0.000) 0.000 1.733 ( 0.000 0.000 -0.000) 0.000 1.848 ( -0.000 -0.000 0.000) 0.000 1.848 ( -0.000 -0.000 0.000) 0.000 2.193 ( 0.000 0.000 -0.000) 0.000 2.225 ( -0.000 -0.000 0.000) 0.000 2.499 ( -0.000 -0.000 0.000) 0.000 2.499 ( -0.000 -0.000 0.000) 0.000 2.738 ( -0.000 -0.000 0.000) 0.000 2.803 ( -0.000 -0.000 0.000) 0.000 2.807 ( -0.000 -0.000 0.000) 0.000 2.842 ( -0.000 -0.000 0.000) 0.000 2.921 ( -0.000 -0.000 0.000) 0.000 2.940 ( 0.000 0.000 -0.000) 0.000 2.940 ( 0.000 0.000 -0.000) 0.000 3.019 ( -0.000 -0.000 0.000) 0.000 3.019 ( -0.000 -0.000 0.000) 0.000 3.029 ( -0.000 -0.000 0.000) 0.000 3.037 ( 0.000 0.000 -0.000) 0.000 3.037 ( 0.000 0.000 -0.000) 0.000 3.161 ( -0.000 -0.000 0.000) 0.000 3.270 ( 0.000 0.000 -0.000) 0.000 3.294 ( -0.000 -0.000 0.000) 0.000 3.395 ( -0.000 -0.000 0.000) 0.000 3.395 ( -0.000 -0.000 0.000) 0.000 3.629 ( -0.000 -0.000 0.000) 0.000 3.693 ( -0.000 -0.000 0.000) 0.000 3.693 ( -0.000 -0.000 0.000) 0.000 3.775 ( -0.000 -0.000 0.000) 0.000 3.775 ( -0.000 -0.000 0.000) 0.000 3.846 ( -0.000 -0.000 0.000) 0.000 3.934 ( -0.000 -0.000 0.000) 0.000 4.054 ( -0.000 -0.000 0.000) 0.000 4.156 ( -0.000 -0.000 0.000) 0.000 4.156 ( -0.000 -0.000 0.000) 0.000 4.430 ( -0.000 -0.000 0.000) 0.000 4.430 ( -0.000 -0.000 0.000) 0.000 4.445 ( -0.000 -0.000 0.000) 0.000 4.992 ( -0.000 -0.000 0.000) 0.000 4.992 ( -0.000 -0.000 0.000) 0.000 5.195 ( 0.000 0.000 -0.000) 0.000 5.472 ( 0.000 0.000 -0.000) 0.000 5.472 ( 0.000 0.000 -0.000) 0.000 5.695 ( -0.000 -0.000 0.000) 0.000 6.389 ( -0.000 -0.000 0.000) 0.000 6.389 ( -0.000 -0.000 0.000) 0.000 6.681 ( -0.000 -0.000 0.000) 0.000 6.791 ( 0.000 0.000 -0.000) 0.000 7.011 ( -0.000 -0.000 0.000) 0.000 7.011 ( -0.000 -0.000 0.000) 0.000 7.121 ( -0.000 -0.000 0.000) 0.000 7.222 ( -0.000 -0.000 0.000) 0.000 7.222 ( -0.000 -0.000 0.000) 0.000 7.259 ( -0.000 -0.000 0.000) 0.000 7.423 ( -0.000 -0.000 0.000) 0.000 7.423 ( -0.000 -0.000 0.000) 0.000 7.506 ( -0.000 -0.000 0.000) 0.000 7.506 ( -0.000 -0.000 0.000) 0.000 7.567 ( -0.000 -0.000 0.000) 0.000 7.628 ( -0.000 -0.000 0.000) 0.000 7.743 ( 0.000 0.000 -0.000) 0.000 7.743 ( 0.000 0.000 -0.000) 0.000 7.858 ( -0.000 -0.000 0.000) 0.000 8.023 ( -0.000 -0.000 0.000) 0.000 8.186 ( -0.000 -0.000 0.000) 0.000 8.186 ( -0.000 -0.000 0.000) 0.000 8.202 ( -0.000 -0.000 0.000) 0.000 8.462 ( 0.000 0.000 -0.000) 0.000 8.462 ( 0.000 0.000 -0.000) 0.000 8.571 ( -0.000 -0.000 0.000) 0.000 8.888 ( -0.000 -0.000 0.000) 0.000 8.888 ( -0.000 -0.000 0.000) 0.000 9.568 ( -0.000 -0.000 0.000) 0.000 9.568 ( -0.000 -0.000 0.000) 0.000 10.180 ( -0.000 -0.000 0.000) 0.000 10.180 ( -0.000 -0.000 0.000) 0.000 10.474 ( -0.000 -0.000 0.000) 0.000 10.474 ( -0.000 -0.000 0.000) 0.000 10.480 ( -0.000 -0.000 0.000) 0.000 10.560 ( -0.000 -0.000 0.000) 0.000 10.566 ( -0.000 -0.000 0.000) 0.000 10.801 ( -0.000 -0.000 0.000) 0.000 10.801 ( -0.000 -0.000 0.000) 0.000 10.978 ( -0.000 -0.000 0.000) 0.000 10.978 ( -0.000 -0.000 0.000) 0.000 11.168 ( -0.000 -0.000 0.000) 0.000 12.242 ( -0.000 -0.000 0.000) 0.000 12.350 ( -0.000 -0.000 0.000) 0.000 12.394 ( -0.000 -0.000 0.000) 0.000 12.394 ( -0.000 -0.000 0.000) 0.000 13.052 ( -0.000 -0.000 0.000) 0.000 13.052 ( -0.000 -0.000 0.000) 0.000 13.151 ( -0.000 -0.000 0.000) 0.000 15.830 ( -0.000 -0.000 0.000) 0.000 16.249 ( -0.000 -0.000 0.000) 0.000 16.290 ( 0.000 0.000 -0.000) 0.000 16.590 ( -0.000 -0.000 0.000) 0.000 16.590 ( -0.000 -0.000 0.000) 0.000 16.733 ( -0.000 -0.000 0.000) 0.000 16.733 ( -0.000 -0.000 0.000) 0.000 16.817 ( -0.000 -0.000 0.000) 0.000 16.827 ( -0.000 -0.000 0.000) 0.000 16.827 ( -0.000 -0.000 0.000) 0.000 16.894 ( -0.000 -0.000 0.000) 0.000 17.515 ( -0.000 -0.000 0.000) 0.000 17.524 ( 0.000 0.000 -0.000) 0.000 19.881 ( -0.000 -0.000 0.000) 0.000 20.164 ( -0.000 -0.000 0.000) 0.000 20.919 ( -0.000 -0.000 0.000) 0.000 21.181 ( -0.000 -0.000 0.000) 0.000 21.280 ( -0.000 -0.000 0.000) 0.000 21.336 ( -0.000 -0.000 0.000) 0.000 21.336 ( -0.000 -0.000 0.000) 0.000 21.607 ( -0.000 -0.000 0.000) 0.000 22.225 ( -0.000 -0.000 0.000) 0.000 22.618 ( -0.000 -0.000 0.000) 0.000 23.805 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/25272 10.0 1657.749 1657.749 1754.184 -0.000 -0.000 0.000 3/25272 20.0 228.047 228.047 286.229 -0.000 -0.000 0.000 3/25272 30.0 69.596 69.596 85.666 -0.000 -0.000 0.000 3/25272 40.0 34.316 34.316 41.077 -0.000 -0.000 0.000 3/25272 50.0 21.684 21.684 25.092 -0.000 -0.000 0.000 3/25272 60.0 15.689 15.689 17.537 -0.000 -0.000 0.000 3/25272 70.0 12.296 12.296 13.316 -0.000 -0.000 0.000 3/25272 80.0 10.140 10.140 10.683 -0.000 -0.000 0.000 3/25272 90.0 8.654 8.654 8.907 -0.000 -0.000 0.000 3/25272 100.0 7.567 7.567 7.637 -0.000 -0.000 0.000 3/25272 110.0 6.736 6.736 6.686 -0.000 -0.000 0.000 3/25272 120.0 6.078 6.078 5.949 -0.000 -0.000 0.000 3/25272 130.0 5.543 5.543 5.360 -0.000 -0.000 0.000 3/25272 140.0 5.099 5.099 4.880 -0.000 -0.000 0.000 3/25272 150.0 4.724 4.724 4.480 -0.000 -0.000 0.000 3/25272 160.0 4.402 4.402 4.142 -0.000 -0.000 0.000 3/25272 170.0 4.123 4.123 3.852 -0.000 -0.000 0.000 3/25272 180.0 3.878 3.878 3.601 -0.000 -0.000 0.000 3/25272 190.0 3.661 3.661 3.382 -0.000 -0.000 0.000 3/25272 200.0 3.468 3.468 3.188 -0.000 -0.000 0.000 3/25272 210.0 3.295 3.295 3.015 -0.000 -0.000 0.000 3/25272 220.0 3.139 3.139 2.861 -0.000 -0.000 0.000 3/25272 230.0 2.998 2.998 2.722 -0.000 -0.000 0.000 3/25272 240.0 2.868 2.868 2.596 -0.000 -0.000 0.000 3/25272 250.0 2.750 2.750 2.482 -0.000 -0.000 0.000 3/25272 260.0 2.641 2.641 2.377 -0.000 -0.000 0.000 3/25272 270.0 2.541 2.541 2.281 -0.000 -0.000 0.000 3/25272 280.0 2.448 2.448 2.193 -0.000 -0.000 0.000 3/25272 290.0 2.362 2.362 2.111 -0.000 -0.000 0.000 3/25272 300.0 2.282 2.282 2.036 -0.000 -0.000 0.000 3/25272 310.0 2.207 2.207 1.965 -0.000 -0.000 0.000 3/25272 320.0 2.137 2.137 1.900 -0.000 -0.000 0.000 3/25272 330.0 2.071 2.071 1.839 -0.000 -0.000 0.000 3/25272 340.0 2.009 2.009 1.781 -0.000 -0.000 0.000 3/25272 350.0 1.951 1.951 1.728 -0.000 -0.000 0.000 3/25272 360.0 1.897 1.897 1.677 -0.000 -0.000 0.000 3/25272 370.0 1.845 1.845 1.630 -0.000 -0.000 0.000 3/25272 380.0 1.796 1.796 1.585 -0.000 -0.000 0.000 3/25272 390.0 1.749 1.749 1.542 -0.000 -0.000 0.000 3/25272 400.0 1.705 1.705 1.502 -0.000 -0.000 0.000 3/25272 410.0 1.663 1.663 1.464 -0.000 -0.000 0.000 3/25272 420.0 1.623 1.623 1.427 -0.000 -0.000 0.000 3/25272 430.0 1.585 1.585 1.393 -0.000 -0.000 0.000 3/25272 440.0 1.549 1.549 1.360 -0.000 -0.000 0.000 3/25272 450.0 1.515 1.515 1.329 -0.000 -0.000 0.000 3/25272 460.0 1.481 1.481 1.299 -0.000 -0.000 0.000 3/25272 470.0 1.450 1.450 1.271 -0.000 -0.000 0.000 3/25272 480.0 1.419 1.419 1.243 -0.000 -0.000 0.000 3/25272 490.0 1.390 1.390 1.217 -0.000 -0.000 0.000 3/25272 500.0 1.362 1.362 1.192 -0.000 -0.000 0.000 3/25272 510.0 1.336 1.336 1.168 -0.000 -0.000 0.000 3/25272 520.0 1.310 1.310 1.145 -0.000 -0.000 0.000 3/25272 530.0 1.285 1.285 1.123 -0.000 -0.000 0.000 3/25272 540.0 1.261 1.261 1.102 -0.000 -0.000 0.000 3/25272 550.0 1.238 1.238 1.081 -0.000 -0.000 0.000 3/25272 560.0 1.216 1.216 1.061 -0.000 -0.000 0.000 3/25272 570.0 1.195 1.195 1.042 -0.000 -0.000 0.000 3/25272 580.0 1.174 1.174 1.024 -0.000 -0.000 0.000 3/25272 590.0 1.154 1.154 1.006 -0.000 -0.000 0.000 3/25272 600.0 1.135 1.135 0.989 -0.000 -0.000 0.000 3/25272 610.0 1.116 1.116 0.973 -0.000 -0.000 0.000 3/25272 620.0 1.098 1.098 0.957 -0.000 -0.000 0.000 3/25272 630.0 1.081 1.081 0.941 -0.000 -0.000 0.000 3/25272 640.0 1.064 1.064 0.926 -0.000 -0.000 0.000 3/25272 650.0 1.047 1.047 0.912 -0.000 -0.000 0.000 3/25272 660.0 1.031 1.031 0.898 -0.000 -0.000 0.000 3/25272 670.0 1.016 1.016 0.884 -0.000 -0.000 0.000 3/25272 680.0 1.001 1.001 0.871 -0.000 -0.000 0.000 3/25272 690.0 0.987 0.987 0.858 -0.000 -0.000 0.000 3/25272 700.0 0.972 0.972 0.846 -0.000 -0.000 0.000 3/25272 710.0 0.959 0.959 0.834 -0.000 -0.000 0.000 3/25272 720.0 0.945 0.945 0.822 -0.000 -0.000 0.000 3/25272 730.0 0.932 0.932 0.810 -0.000 -0.000 0.000 3/25272 740.0 0.920 0.920 0.799 -0.000 -0.000 0.000 3/25272 750.0 0.908 0.908 0.789 -0.000 -0.000 0.000 3/25272 760.0 0.896 0.896 0.778 -0.000 -0.000 0.000 3/25272 770.0 0.884 0.884 0.768 -0.000 -0.000 0.000 3/25272 780.0 0.873 0.873 0.758 -0.000 -0.000 0.000 3/25272 790.0 0.862 0.862 0.748 -0.000 -0.000 0.000 3/25272 800.0 0.851 0.851 0.739 -0.000 -0.000 0.000 3/25272 810.0 0.840 0.840 0.730 -0.000 -0.000 0.000 3/25272 820.0 0.830 0.830 0.721 -0.000 -0.000 0.000 3/25272 830.0 0.820 0.820 0.712 -0.000 -0.000 0.000 3/25272 840.0 0.810 0.810 0.703 -0.000 -0.000 0.000 3/25272 850.0 0.801 0.801 0.695 -0.000 -0.000 0.000 3/25272 860.0 0.791 0.791 0.687 -0.000 -0.000 0.000 3/25272 870.0 0.782 0.782 0.679 -0.000 -0.000 0.000 3/25272 880.0 0.773 0.773 0.671 -0.000 -0.000 0.000 3/25272 890.0 0.765 0.765 0.663 -0.000 -0.000 0.000 3/25272 900.0 0.756 0.756 0.656 -0.000 -0.000 0.000 3/25272 910.0 0.748 0.748 0.649 -0.000 -0.000 0.000 3/25272 920.0 0.740 0.740 0.642 -0.000 -0.000 0.000 3/25272 930.0 0.732 0.732 0.635 -0.000 -0.000 0.000 3/25272 940.0 0.724 0.724 0.628 -0.000 -0.000 0.000 3/25272 950.0 0.716 0.716 0.621 -0.000 -0.000 0.000 3/25272 960.0 0.709 0.709 0.615 -0.000 -0.000 0.000 3/25272 970.0 0.702 0.702 0.608 -0.000 -0.000 0.000 3/25272 980.0 0.694 0.694 0.602 -0.000 -0.000 0.000 3/25272 990.0 0.687 0.687 0.596 -0.000 -0.000 0.000 3/25272 1000.0 0.681 0.681 0.590 -0.000 -0.000 0.000 3/25272 Thermal conductivity related properties were written into "kappa-m3612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:34:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|